REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nxu_1_A DATA FIRST_RESID 29 DATA SEQUENCE SHGLFKKLGI PGPTPLPFLG NILSYHKGFC MFDMECHKKY GKVWGFYDGQ DATA SEQUENCE QPVLAITDPD MIKTVLVKEC YSVFTNRRPF GPVGFMKSAI SIAEDEEWKR DATA SEQUENCE LRSLLSPTFT SGKLKEMVPI IAQYGDVLVR NLRREAETGK PVTLKDVFGA DATA SEQUENCE YSMDVITSTS FGVNIDSLNN PQDPFVENTK KLLRFDFLDP FFLSITVFPF DATA SEQUENCE LIPILEVLNI CVFPREVTNF LRKSVKRMKE SRLEDTXXXR VDFLQLMIDS DATA SEQUENCE QNXXXXXXXX ALSDLELVAQ SIIFIFAGYE TTSSVLSFIM YELATHPDVQ DATA SEQUENCE QKLQEEIDAV LPNKAPPTYD TVLQMEYLDM VVNETLRLFP IAMRLERVCK DATA SEQUENCE KDVEINGMFI PKGVVVMIPS YALHRDPKYW TEPEKFLPER FSKKNKDNID DATA SEQUENCE PYIYTPFGSG PRNCIGMRFA LMNMKLALIR VLQNFSFKPC KETQIPLKLS DATA SEQUENCE LGGLLQPEKP VVLKVESR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.498 174.600 -0.170 0.000 1.055 29 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 29 S CB 0.000 63.099 63.200 -0.169 0.000 0.593 30 H N 0.709 119.497 119.070 -0.471 0.000 2.568 30 H HA 0.112 4.671 4.556 0.005 0.000 0.281 30 H C 1.591 176.736 175.328 -0.306 0.000 1.028 30 H CA 0.670 56.232 56.048 -0.809 0.000 1.199 30 H CB 0.118 29.512 29.762 -0.614 0.000 1.352 30 H HN 0.436 nan 8.280 nan 0.000 0.605 31 G N -0.349 108.444 108.800 -0.012 0.000 3.324 31 G HA2 0.006 3.969 3.960 0.005 0.000 0.251 31 G HA3 0.006 3.969 3.960 0.005 0.000 0.251 31 G C 1.184 176.127 174.900 0.072 0.000 1.072 31 G CA -0.192 44.940 45.100 0.053 0.000 0.787 31 G HN 0.156 nan 8.290 nan 0.000 0.537 32 L N 0.192 121.450 121.223 0.058 0.000 1.961 32 L HA 0.167 4.510 4.340 0.005 0.000 0.210 32 L C 2.389 179.227 176.870 -0.053 0.000 1.072 32 L CA 1.892 56.687 54.840 -0.074 0.000 0.749 32 L CB -0.685 41.211 42.059 -0.272 0.000 0.889 32 L HN 0.182 nan 8.230 nan 0.000 0.432 33 F N -0.015 120.046 119.950 0.184 0.000 2.202 33 F HA -0.182 4.348 4.527 0.005 0.000 0.301 33 F C 2.514 178.373 175.800 0.098 0.000 1.082 33 F CA 1.095 59.151 58.000 0.093 0.000 1.313 33 F CB -0.962 38.052 39.000 0.023 0.000 1.024 33 F HN 0.081 nan 8.300 nan 0.000 0.495 34 K N 0.987 121.548 120.400 0.269 0.000 2.002 34 K HA -0.211 4.112 4.320 0.005 0.000 0.209 34 K C 2.215 178.892 176.600 0.128 0.000 1.048 34 K CA 1.379 57.772 56.287 0.177 0.000 0.930 34 K CB -0.498 32.088 32.500 0.142 0.000 0.714 34 K HN 0.233 nan 8.250 nan 0.000 0.438 35 K N 0.683 121.145 120.400 0.104 0.000 2.147 35 K HA -0.085 4.238 4.320 0.005 0.000 0.205 35 K C 1.966 178.612 176.600 0.078 0.000 1.049 35 K CA 0.994 57.323 56.287 0.070 0.000 0.936 35 K CB 0.012 32.538 32.500 0.044 0.000 0.722 35 K HN 0.099 nan 8.250 nan 0.000 0.446 36 L N -0.509 120.783 121.223 0.116 0.000 2.558 36 L HA 0.152 4.495 4.340 0.005 0.000 0.225 36 L C 0.969 177.920 176.870 0.135 0.000 1.128 36 L CA 0.420 55.341 54.840 0.135 0.000 0.868 36 L CB 0.218 42.396 42.059 0.199 0.000 1.006 36 L HN 0.500 nan 8.230 nan 0.000 0.454 37 G N 1.267 110.146 108.800 0.132 0.000 2.149 37 G HA2 -0.248 3.714 3.960 0.005 0.000 0.235 37 G HA3 -0.248 3.714 3.960 0.005 0.000 0.235 37 G C 0.007 174.982 174.900 0.125 0.000 1.018 37 G CA -0.282 44.887 45.100 0.114 0.000 0.728 37 G HN 0.278 nan 8.290 nan 0.000 0.508 38 I N 0.850 121.516 120.570 0.158 0.000 2.354 38 I HA 0.320 4.493 4.170 0.005 0.000 0.292 38 I C -1.896 174.264 176.117 0.072 0.000 0.989 38 I CA -2.455 58.917 61.300 0.121 0.000 1.188 38 I CB 1.794 39.876 38.000 0.138 0.000 1.342 38 I HN -0.121 nan 8.210 nan 0.000 0.457 39 P HA 0.392 nan 4.420 nan 0.000 0.272 39 P C -0.221 176.891 177.300 -0.313 0.000 1.230 39 P CA -0.143 62.927 63.100 -0.050 0.000 0.788 39 P CB 0.856 32.613 31.700 0.094 0.000 0.949 40 G N 0.747 109.170 108.800 -0.629 0.000 2.377 40 G HA2 0.421 4.383 3.960 0.005 0.000 0.297 40 G HA3 0.421 4.383 3.960 0.005 0.000 0.297 40 G C -3.365 171.286 174.900 -0.414 0.000 1.547 40 G CA -0.846 43.835 45.100 -0.697 0.000 0.833 40 G HN 0.288 nan 8.290 nan 0.000 0.583 41 P HA 0.337 nan 4.420 nan 0.000 0.271 41 P C 0.278 177.681 177.300 0.171 0.000 1.216 41 P CA 0.028 63.230 63.100 0.170 0.000 0.776 41 P CB 0.607 32.499 31.700 0.320 0.000 0.881 42 T N 5.723 120.367 114.554 0.149 0.000 2.829 42 T HA 0.174 4.527 4.350 0.005 0.000 0.293 42 T C -1.739 173.008 174.700 0.078 0.000 0.970 42 T CA -0.415 61.752 62.100 0.111 0.000 1.168 42 T CB -0.570 68.350 68.868 0.086 0.000 0.911 42 T HN 0.424 nan 8.240 nan 0.000 0.535 43 P HA 0.360 nan 4.420 nan 0.000 0.276 43 P C -0.648 176.567 177.300 -0.142 0.000 1.244 43 P CA -0.578 62.437 63.100 -0.142 0.000 0.801 43 P CB 0.968 32.341 31.700 -0.546 0.000 1.006 44 L N 2.015 123.179 121.223 -0.098 0.000 2.334 44 L HA 0.452 4.794 4.340 0.005 0.000 0.272 44 L C -2.207 174.700 176.870 0.061 0.000 1.020 44 L CA -2.708 52.132 54.840 -0.000 0.000 0.812 44 L CB 1.300 43.382 42.059 0.038 0.000 1.264 44 L HN 0.162 nan 8.230 nan 0.000 0.439 45 P HA 0.066 nan 4.420 nan 0.000 0.264 45 P C -0.139 177.213 177.300 0.087 0.000 1.183 45 P CA 0.352 63.411 63.100 -0.068 0.000 0.763 45 P CB 0.200 31.834 31.700 -0.110 0.000 0.807 46 F N -0.680 119.355 119.950 0.142 0.000 2.578 46 F HA -0.361 4.169 4.527 0.005 0.000 0.656 46 F C 1.644 177.461 175.800 0.029 0.000 0.490 46 F CA 1.164 59.232 58.000 0.113 0.000 0.743 46 F CB -1.844 37.283 39.000 0.211 0.000 1.626 46 F HN 0.243 nan 8.300 nan 0.000 0.260 47 L N -0.127 121.235 121.223 0.232 0.000 2.240 47 L HA 0.228 4.571 4.340 0.005 0.000 0.211 47 L C 2.039 178.938 176.870 0.047 0.000 1.106 47 L CA 0.896 55.778 54.840 0.069 0.000 0.793 47 L CB -1.066 41.032 42.059 0.064 0.000 0.927 47 L HN 0.695 nan 8.230 nan 0.000 0.446 48 G N 1.139 109.997 108.800 0.097 0.000 2.561 48 G HA2 -0.401 3.562 3.960 0.005 0.000 0.289 48 G HA3 -0.401 3.562 3.960 0.005 0.000 0.289 48 G C 0.263 175.151 174.900 -0.020 0.000 1.169 48 G CA 0.640 45.736 45.100 -0.007 0.000 0.980 48 G HN 0.430 nan 8.290 nan 0.000 0.550 49 N N 0.144 118.858 118.700 0.023 0.000 2.204 49 N HA 0.378 5.121 4.740 0.005 0.000 0.219 49 N C 1.710 176.991 175.510 -0.382 0.000 1.151 49 N CA 0.174 53.176 53.050 -0.080 0.000 0.867 49 N CB 0.549 39.086 38.487 0.085 0.000 1.043 49 N HN 0.425 nan 8.380 nan 0.000 0.516 50 I N 1.029 121.364 120.570 -0.393 0.000 2.315 50 I HA -0.235 3.938 4.170 0.005 0.000 0.251 50 I C 1.437 177.238 176.117 -0.527 0.000 1.125 50 I CA 1.360 62.252 61.300 -0.679 0.000 1.392 50 I CB 0.027 37.808 38.000 -0.365 0.000 1.065 50 I HN 0.262 nan 8.210 nan 0.000 0.424 51 L N -0.786 120.285 121.223 -0.253 0.000 2.353 51 L HA -0.155 4.187 4.340 0.005 0.000 0.220 51 L C 2.210 179.077 176.870 -0.005 0.000 1.133 51 L CA 0.753 55.531 54.840 -0.103 0.000 0.798 51 L CB -0.657 41.369 42.059 -0.056 0.000 0.922 51 L HN 0.133 nan 8.230 nan 0.000 0.445 52 S N -1.353 114.228 115.700 -0.198 0.000 2.515 52 S HA -0.061 4.412 4.470 0.005 0.000 0.231 52 S C 1.428 175.955 174.600 -0.121 0.000 0.987 52 S CA 0.449 58.556 58.200 -0.155 0.000 0.936 52 S CB -0.170 62.679 63.200 -0.585 0.000 0.766 52 S HN 0.471 nan 8.310 nan 0.000 0.528 53 Y N 1.423 121.505 120.300 -0.363 0.000 2.477 53 Y HA -0.004 4.549 4.550 0.005 0.000 0.303 53 Y C 2.335 178.114 175.900 -0.202 0.000 1.202 53 Y CA -0.156 57.736 58.100 -0.345 0.000 1.282 53 Y CB -0.192 37.928 38.460 -0.565 0.000 1.071 53 Y HN 0.534 nan 8.280 nan 0.000 0.510 54 H N -0.781 118.294 119.070 0.008 0.000 2.423 54 H HA -0.014 4.545 4.556 0.005 0.000 0.297 54 H C 0.765 176.102 175.328 0.015 0.000 1.075 54 H CA 0.813 56.874 56.048 0.022 0.000 1.342 54 H CB 0.094 29.864 29.762 0.015 0.000 1.395 54 H HN 0.083 nan 8.280 nan 0.000 0.530 55 K N 1.068 121.136 120.400 -0.553 0.000 2.681 55 K HA 0.259 4.582 4.320 0.005 0.000 0.211 55 K C 0.069 176.516 176.600 -0.254 0.000 1.075 55 K CA 0.394 56.477 56.287 -0.339 0.000 1.141 55 K CB 0.454 32.718 32.500 -0.393 0.000 0.896 55 K HN 0.660 nan 8.250 nan 0.000 0.470 56 G N 1.563 110.225 108.800 -0.230 0.000 2.879 56 G HA2 -0.260 3.703 3.960 0.005 0.000 0.686 56 G HA3 -0.260 3.703 3.960 0.005 0.000 0.686 56 G C 0.312 174.996 174.900 -0.360 0.000 1.115 56 G CA -0.424 44.472 45.100 -0.339 0.000 0.770 56 G HN 0.221 nan 8.290 nan 0.000 0.601 57 F N -0.003 119.694 119.950 -0.422 0.000 2.407 57 F HA 0.127 4.657 4.527 0.005 0.000 0.299 57 F C 2.428 178.083 175.800 -0.243 0.000 1.097 57 F CA 1.247 58.940 58.000 -0.512 0.000 1.422 57 F CB -0.989 37.357 39.000 -1.091 0.000 1.067 57 F HN 0.468 nan 8.300 nan 0.000 0.539 58 C N 1.172 120.105 119.300 -0.611 0.000 2.432 58 C HA -0.170 4.293 4.460 0.005 0.000 0.277 58 C C 2.969 177.812 174.990 -0.244 0.000 1.249 58 C CA 1.370 60.086 59.018 -0.504 0.000 1.725 58 C CB -0.999 26.023 27.740 -1.198 0.000 2.028 58 C HN 0.726 nan 8.230 nan 0.000 0.477 59 M N -0.210 119.242 119.600 -0.247 0.000 2.108 59 M HA -0.179 4.304 4.480 0.005 0.000 0.261 59 M C 2.053 178.343 176.300 -0.018 0.000 1.066 59 M CA 1.966 57.203 55.300 -0.104 0.000 1.107 59 M CB -0.450 32.078 32.600 -0.120 0.000 1.356 59 M HN 0.489 nan 8.290 nan 0.000 0.406 60 F N 1.078 120.944 119.950 -0.140 0.000 2.126 60 F HA -0.290 4.240 4.527 0.005 0.000 0.299 60 F C 1.585 177.349 175.800 -0.060 0.000 1.096 60 F CA 1.935 59.881 58.000 -0.090 0.000 1.255 60 F CB -0.231 38.739 39.000 -0.050 0.000 0.997 60 F HN 0.213 nan 8.300 nan 0.000 0.479 61 D N 0.291 120.627 120.400 -0.107 0.000 2.117 61 D HA -0.184 4.459 4.640 0.005 0.000 0.198 61 D C 2.391 178.650 176.300 -0.069 0.000 0.982 61 D CA 1.406 55.370 54.000 -0.061 0.000 0.828 61 D CB -0.302 40.595 40.800 0.162 0.000 0.967 61 D HN 0.329 nan 8.370 nan 0.000 0.464 62 M N 0.546 120.135 119.600 -0.019 0.000 2.065 62 M HA -0.146 4.337 4.480 0.005 0.000 0.259 62 M C 2.078 178.308 176.300 -0.116 0.000 1.071 62 M CA 1.402 56.707 55.300 0.009 0.000 1.109 62 M CB -0.778 31.851 32.600 0.048 0.000 1.313 62 M HN 0.070 nan 8.290 nan 0.000 0.408 63 E N -0.079 120.019 120.200 -0.171 0.000 2.085 63 E HA -0.203 4.149 4.350 0.005 0.000 0.194 63 E C 2.115 178.469 176.600 -0.411 0.000 0.994 63 E CA 1.512 57.772 56.400 -0.233 0.000 0.801 63 E CB -0.272 29.333 29.700 -0.157 0.000 0.743 63 E HN 0.537 nan 8.360 nan 0.000 0.453 64 C N 0.185 119.123 119.300 -0.604 0.000 2.440 64 C HA -0.088 4.375 4.460 0.005 0.000 0.278 64 C C 2.581 176.883 174.990 -1.146 0.000 1.295 64 C CA 0.696 59.167 59.018 -0.912 0.000 1.738 64 C CB -0.996 25.890 27.740 -1.423 0.000 1.987 64 C HN 0.487 nan 8.230 nan 0.000 0.492 65 H N 1.512 119.942 119.070 -1.068 0.000 2.326 65 H HA -0.098 4.461 4.556 0.004 0.000 0.301 65 H C 2.228 177.329 175.328 -0.378 0.000 1.081 65 H CA 2.135 57.758 56.048 -0.708 0.000 1.334 65 H CB -0.264 29.393 29.762 -0.175 0.000 1.385 65 H HN 0.432 nan 8.280 nan 0.000 0.504 66 K N 0.342 120.537 120.400 -0.341 0.000 2.026 66 K HA -0.158 4.165 4.320 0.005 0.000 0.208 66 K C 2.338 178.717 176.600 -0.367 0.000 1.048 66 K CA 1.629 57.719 56.287 -0.328 0.000 0.929 66 K CB -0.055 32.309 32.500 -0.228 0.000 0.713 66 K HN 0.203 nan 8.250 nan 0.000 0.439 67 K N -0.787 119.320 120.400 -0.490 0.000 2.062 67 K HA -0.126 4.197 4.320 0.005 0.000 0.205 67 K C 1.329 177.497 176.600 -0.720 0.000 1.051 67 K CA 1.388 57.278 56.287 -0.660 0.000 0.941 67 K CB 0.045 31.982 32.500 -0.938 0.000 0.719 67 K HN 0.207 nan 8.250 nan 0.000 0.440 68 Y N -0.643 119.478 120.300 -0.299 0.000 2.458 68 Y HA 0.277 4.830 4.550 0.005 0.000 0.254 68 Y C 1.156 177.026 175.900 -0.050 0.000 1.120 68 Y CA 0.211 58.212 58.100 -0.164 0.000 1.282 68 Y CB 0.942 39.307 38.460 -0.159 0.000 1.109 68 Y HN 0.334 nan 8.280 nan 0.000 0.526 69 G N 1.275 110.076 108.800 0.002 0.000 2.475 69 G HA2 -0.370 3.593 3.960 0.005 0.000 0.223 69 G HA3 -0.370 3.593 3.960 0.005 0.000 0.223 69 G C 0.825 175.939 174.900 0.357 0.000 1.201 69 G CA 0.063 45.212 45.100 0.081 0.000 0.962 69 G HN 0.313 nan 8.290 nan 0.000 0.586 70 K N -0.410 120.190 120.400 0.334 0.000 2.296 70 K HA 0.489 4.812 4.320 0.005 0.000 0.200 70 K C 0.680 177.505 176.600 0.376 0.000 1.048 70 K CA 1.713 58.237 56.287 0.395 0.000 0.966 70 K CB 0.292 32.929 32.500 0.228 0.000 0.754 70 K HN 1.081 nan 8.250 nan 0.000 0.466 71 V N 0.489 120.641 119.914 0.396 0.000 3.012 71 V HA 0.601 4.724 4.120 0.005 0.000 0.307 71 V C -1.871 174.444 176.094 0.368 0.000 1.166 71 V CA -0.576 61.843 62.300 0.199 0.000 0.974 71 V CB 1.624 33.473 31.823 0.045 0.000 1.040 71 V HN 0.547 nan 8.190 nan 0.000 0.428 72 W N 1.939 123.173 121.300 -0.110 0.000 3.059 72 W HA 0.844 5.507 4.660 0.005 0.000 0.329 72 W C -0.605 175.641 176.519 -0.454 0.000 1.246 72 W CA -0.605 56.590 57.345 -0.250 0.000 1.190 72 W CB 1.116 30.452 29.460 -0.207 0.000 1.423 72 W HN 0.889 nan 8.180 nan 0.000 0.571 73 G N 1.038 109.482 108.800 -0.592 0.000 2.571 73 G HA2 0.844 4.807 3.960 0.005 0.000 0.304 73 G HA3 0.844 4.807 3.960 0.005 0.000 0.304 73 G C -1.867 172.657 174.900 -0.626 0.000 1.314 73 G CA -0.905 43.298 45.100 -1.495 0.000 0.975 73 G HN 1.167 nan 8.290 nan 0.000 0.485 74 F N -0.763 118.866 119.950 -0.534 0.000 2.754 74 F HA 0.820 5.349 4.527 0.005 0.000 0.320 74 F C -2.046 173.659 175.800 -0.157 0.000 1.156 74 F CA -2.054 55.889 58.000 -0.095 0.000 0.950 74 F CB 1.482 40.645 39.000 0.273 0.000 1.388 74 F HN 0.397 nan 8.300 nan 0.000 0.485 75 Y N -0.004 120.481 120.300 0.310 0.000 2.391 75 Y HA 0.411 4.964 4.550 0.005 0.000 0.341 75 Y C -1.050 174.936 175.900 0.144 0.000 0.965 75 Y CA -1.034 57.160 58.100 0.156 0.000 1.067 75 Y CB 1.604 40.148 38.460 0.141 0.000 1.199 75 Y HN 0.454 nan 8.280 nan 0.000 0.450 76 D N 3.073 123.603 120.400 0.217 0.000 2.467 76 D HA 0.404 5.047 4.640 0.005 0.000 0.220 76 D C 0.834 177.207 176.300 0.122 0.000 1.103 76 D CA 0.856 54.936 54.000 0.133 0.000 0.886 76 D CB 1.022 41.915 40.800 0.155 0.000 1.025 76 D HN 0.884 nan 8.370 nan 0.000 0.514 77 G N 3.272 112.122 108.800 0.085 0.000 2.543 77 G HA2 -0.384 3.579 3.960 0.005 0.000 0.286 77 G HA3 -0.384 3.579 3.960 0.005 0.000 0.286 77 G C 0.857 175.881 174.900 0.205 0.000 1.153 77 G CA 0.192 45.314 45.100 0.038 0.000 0.968 77 G HN 0.452 nan 8.290 nan 0.000 0.544 78 Q N 0.031 119.902 119.800 0.119 0.000 2.384 78 Q HA 0.331 4.674 4.340 0.005 0.000 0.207 78 Q C 1.283 177.398 176.000 0.193 0.000 0.904 78 Q CA 1.056 56.903 55.803 0.072 0.000 0.933 78 Q CB 0.339 29.066 28.738 -0.019 0.000 1.077 78 Q HN 0.596 nan 8.270 nan 0.000 0.522 79 Q N 1.649 121.561 119.800 0.187 0.000 2.281 79 Q HA 0.176 4.519 4.340 0.005 0.000 0.267 79 Q C -2.427 173.670 176.000 0.162 0.000 1.053 79 Q CA -2.141 53.750 55.803 0.147 0.000 0.905 79 Q CB 0.905 29.698 28.738 0.091 0.000 1.195 79 Q HN -0.044 nan 8.270 nan 0.000 0.398 80 P HA 0.091 nan 4.420 nan 0.000 0.276 80 P C -1.243 176.008 177.300 -0.081 0.000 1.235 80 P CA -0.189 62.865 63.100 -0.077 0.000 0.772 80 P CB 0.996 32.553 31.700 -0.240 0.000 0.871 81 V N 5.037 124.809 119.914 -0.237 0.000 2.443 81 V HA 0.256 4.379 4.120 0.005 0.000 0.293 81 V C -0.318 175.442 176.094 -0.556 0.000 1.021 81 V CA -0.685 61.324 62.300 -0.485 0.000 0.848 81 V CB 1.606 32.812 31.823 -1.028 0.000 0.998 81 V HN 0.349 nan 8.190 nan 0.000 0.424 82 L N 5.413 126.458 121.223 -0.297 0.000 2.257 82 L HA 0.834 5.177 4.340 0.005 0.000 0.290 82 L C 0.431 177.030 176.870 -0.451 0.000 1.044 82 L CA -0.171 54.432 54.840 -0.394 0.000 0.810 82 L CB 0.924 42.919 42.059 -0.107 0.000 1.193 82 L HN 0.730 nan 8.230 nan 0.000 0.425 83 A N 7.218 129.618 122.820 -0.700 0.000 2.289 83 A HA 0.660 4.983 4.320 0.005 0.000 0.298 83 A C -0.267 176.868 177.584 -0.749 0.000 1.208 83 A CA -0.547 50.984 52.037 -0.843 0.000 0.845 83 A CB -0.069 17.980 19.000 -1.585 0.000 1.125 83 A HN 0.826 nan 8.150 nan 0.000 0.517 84 I N 0.328 120.613 120.570 -0.474 0.000 2.530 84 I HA 0.770 4.943 4.170 0.005 0.000 0.297 84 I C 0.480 176.467 176.117 -0.217 0.000 1.011 84 I CA -0.391 60.730 61.300 -0.297 0.000 1.107 84 I CB 2.490 40.356 38.000 -0.223 0.000 1.285 84 I HN 0.503 nan 8.210 nan 0.000 0.436 85 T N -1.092 113.408 114.554 -0.090 0.000 3.087 85 T HA 0.201 4.554 4.350 0.005 0.000 0.283 85 T C 0.030 174.769 174.700 0.065 0.000 0.956 85 T CA -0.140 61.957 62.100 -0.006 0.000 0.894 85 T CB -0.445 68.467 68.868 0.073 0.000 1.160 85 T HN 0.719 nan 8.240 nan 0.000 0.532 86 D N 2.699 123.121 120.400 0.037 0.000 2.317 86 D HA 0.347 4.990 4.640 0.005 0.000 0.252 86 D C -1.451 174.854 176.300 0.008 0.000 1.174 86 D CA -2.111 51.921 54.000 0.053 0.000 0.866 86 D CB 1.598 42.419 40.800 0.035 0.000 1.127 86 D HN -0.083 nan 8.370 nan 0.000 0.467 87 P HA -0.223 nan 4.420 nan 0.000 0.219 87 P C 0.663 177.900 177.300 -0.105 0.000 1.161 87 P CA 1.221 64.325 63.100 0.007 0.000 0.909 87 P CB 0.174 31.904 31.700 0.049 0.000 0.793 88 D N -2.014 118.332 120.400 -0.090 0.000 2.178 88 D HA -0.141 4.502 4.640 0.005 0.000 0.202 88 D C 1.914 178.117 176.300 -0.163 0.000 0.974 88 D CA 0.848 54.761 54.000 -0.145 0.000 0.841 88 D CB -0.446 40.310 40.800 -0.074 0.000 0.953 88 D HN 0.035 nan 8.370 nan 0.000 0.478 89 M N -0.457 119.071 119.600 -0.120 0.000 2.156 89 M HA -0.020 4.463 4.480 0.005 0.000 0.264 89 M C 1.786 177.971 176.300 -0.191 0.000 1.067 89 M CA 1.110 56.331 55.300 -0.133 0.000 1.131 89 M CB 0.034 32.575 32.600 -0.099 0.000 1.368 89 M HN 0.059 nan 8.290 nan 0.000 0.416 90 I N 0.273 120.741 120.570 -0.171 0.000 2.208 90 I HA -0.339 3.834 4.170 0.005 0.000 0.245 90 I C 2.477 178.461 176.117 -0.222 0.000 1.097 90 I CA 1.460 62.663 61.300 -0.160 0.000 1.363 90 I CB -0.599 37.374 38.000 -0.045 0.000 1.051 90 I HN 0.381 nan 8.210 nan 0.000 0.413 91 K N 0.660 120.802 120.400 -0.431 0.000 2.097 91 K HA -0.177 4.146 4.320 0.005 0.000 0.206 91 K C 2.023 178.438 176.600 -0.308 0.000 1.049 91 K CA 1.910 57.793 56.287 -0.675 0.000 0.933 91 K CB -0.059 31.799 32.500 -1.071 0.000 0.717 91 K HN 0.255 nan 8.250 nan 0.000 0.442 92 T N 0.842 115.253 114.554 -0.239 0.000 2.708 92 T HA -0.144 4.208 4.350 0.005 0.000 0.266 92 T C 1.838 176.459 174.700 -0.133 0.000 1.037 92 T CA 1.652 63.669 62.100 -0.139 0.000 1.146 92 T CB -0.262 68.544 68.868 -0.105 0.000 0.865 92 T HN 0.324 nan 8.240 nan 0.000 0.435 93 V N 0.230 119.966 119.914 -0.296 0.000 2.535 93 V HA 0.124 4.247 4.120 0.005 0.000 0.246 93 V C 2.136 178.093 176.094 -0.228 0.000 1.045 93 V CA 1.134 63.132 62.300 -0.505 0.000 1.058 93 V CB -0.827 30.281 31.823 -1.192 0.000 0.689 93 V HN 0.457 nan 8.190 nan 0.000 0.461 94 L N -0.390 120.737 121.223 -0.159 0.000 2.156 94 L HA 0.021 4.364 4.340 0.005 0.000 0.208 94 L C 2.261 179.133 176.870 0.004 0.000 1.095 94 L CA 1.196 56.003 54.840 -0.054 0.000 0.770 94 L CB -0.194 41.878 42.059 0.021 0.000 0.914 94 L HN 0.324 nan 8.230 nan 0.000 0.439 95 V N -1.345 118.576 119.914 0.012 0.000 3.097 95 V HA -0.014 4.109 4.120 0.005 0.000 0.223 95 V C 2.085 178.217 176.094 0.064 0.000 1.199 95 V CA 0.248 62.581 62.300 0.055 0.000 1.260 95 V CB -0.228 31.652 31.823 0.096 0.000 1.155 95 V HN 0.141 nan 8.190 nan 0.000 0.509 96 K N 0.821 121.246 120.400 0.041 0.000 2.001 96 K HA -0.165 4.158 4.320 0.005 0.000 0.214 96 K C 1.291 177.960 176.600 0.116 0.000 1.050 96 K CA 1.693 58.021 56.287 0.069 0.000 0.934 96 K CB -0.135 32.383 32.500 0.031 0.000 0.718 96 K HN 0.352 nan 8.250 nan 0.000 0.443 97 E N 0.434 120.715 120.200 0.136 0.000 2.423 97 E HA 0.012 4.365 4.350 0.005 0.000 0.198 97 E C 1.091 177.821 176.600 0.217 0.000 1.038 97 E CA -0.069 56.451 56.400 0.199 0.000 1.011 97 E CB -0.157 29.714 29.700 0.285 0.000 1.118 97 E HN 0.276 nan 8.360 nan 0.000 0.451 98 C N -0.241 119.131 119.300 0.120 0.000 2.455 98 C HA -0.196 4.267 4.460 0.005 0.000 0.281 98 C C 2.194 177.168 174.990 -0.026 0.000 1.237 98 C CA 0.945 59.959 59.018 -0.006 0.000 1.726 98 C CB -0.883 26.733 27.740 -0.208 0.000 2.068 98 C HN 0.511 nan 8.230 nan 0.000 0.466 99 Y N 2.000 122.387 120.300 0.145 0.000 2.352 99 Y HA -0.091 4.461 4.550 0.004 0.000 0.292 99 Y C 2.947 178.893 175.900 0.078 0.000 1.136 99 Y CA 1.572 59.758 58.100 0.145 0.000 1.227 99 Y CB -0.381 38.169 38.460 0.150 0.000 0.991 99 Y HN 0.553 nan 8.280 nan 0.000 0.545 100 S N -1.604 114.215 115.700 0.199 0.000 2.406 100 S HA -0.046 4.427 4.470 0.005 0.000 0.224 100 S C 1.740 176.322 174.600 -0.030 0.000 1.030 100 S CA 0.910 59.163 58.200 0.088 0.000 0.958 100 S CB -0.127 63.122 63.200 0.080 0.000 0.811 100 S HN 0.288 nan 8.310 nan 0.000 0.489 101 V N -1.186 118.657 119.914 -0.117 0.000 3.245 101 V HA 0.479 4.602 4.120 0.005 0.000 0.246 101 V C -0.902 174.827 176.094 -0.608 0.000 1.487 101 V CA -0.260 61.793 62.300 -0.412 0.000 1.154 101 V CB 0.423 31.867 31.823 -0.632 0.000 0.971 101 V HN 0.411 nan 8.190 nan 0.000 0.443 102 F N 1.508 121.425 119.950 -0.055 0.000 2.550 102 F HA 0.439 4.968 4.527 0.004 0.000 0.312 102 F C 1.411 177.129 175.800 -0.137 0.000 1.256 102 F CA 0.114 58.059 58.000 -0.091 0.000 1.182 102 F CB 0.746 39.689 39.000 -0.095 0.000 1.383 102 F HN -0.048 nan 8.300 nan 0.000 0.541 103 T N -1.197 113.331 114.554 -0.044 0.000 2.978 103 T HA 0.042 4.395 4.350 0.005 0.000 0.262 103 T C 0.836 175.378 174.700 -0.264 0.000 1.063 103 T CA 0.745 62.761 62.100 -0.140 0.000 1.140 103 T CB -0.035 68.819 68.868 -0.024 0.000 0.886 103 T HN 0.182 nan 8.240 nan 0.000 0.470 104 N N 1.004 119.613 118.700 -0.151 0.000 2.402 104 N HA 0.436 5.179 4.740 0.005 0.000 0.294 104 N C -0.374 175.078 175.510 -0.097 0.000 1.203 104 N CA -0.667 52.286 53.050 -0.161 0.000 0.838 104 N CB 1.754 40.193 38.487 -0.080 0.000 1.306 104 N HN 0.116 nan 8.380 nan 0.000 0.510 105 R N 0.156 120.609 120.500 -0.080 0.000 2.541 105 R HA 0.307 4.650 4.340 0.005 0.000 0.263 105 R C 0.509 176.826 176.300 0.029 0.000 1.112 105 R CA -0.696 55.392 56.100 -0.021 0.000 1.170 105 R CB 1.113 31.416 30.300 0.004 0.000 1.167 105 R HN 0.355 nan 8.270 nan 0.000 0.582 106 R N 1.827 122.361 120.500 0.056 0.000 2.347 106 R HA 0.150 4.492 4.340 0.005 0.000 0.304 106 R C -2.160 174.230 176.300 0.150 0.000 1.072 106 R CA -1.386 54.763 56.100 0.081 0.000 0.980 106 R CB 0.380 30.724 30.300 0.074 0.000 0.986 106 R HN 0.311 nan 8.270 nan 0.000 0.448 107 P HA -0.021 nan 4.420 nan 0.000 0.269 107 P C -0.614 176.758 177.300 0.120 0.000 1.209 107 P CA 0.191 63.309 63.100 0.030 0.000 0.776 107 P CB 0.231 31.922 31.700 -0.016 0.000 0.876 108 F N -0.277 119.711 119.950 0.062 0.000 2.781 108 F HA 0.693 5.223 4.527 0.005 0.000 0.322 108 F C 0.473 176.333 175.800 0.100 0.000 1.108 108 F CA -0.132 57.935 58.000 0.112 0.000 1.179 108 F CB 0.280 39.373 39.000 0.154 0.000 1.072 108 F HN 0.492 nan 8.300 nan 0.000 0.545 109 G N 0.209 108.895 108.800 -0.189 0.000 2.368 109 G HA2 0.306 4.269 3.960 0.005 0.000 0.302 109 G HA3 0.306 4.269 3.960 0.005 0.000 0.302 109 G C -3.470 171.279 174.900 -0.252 0.000 1.329 109 G CA -1.097 43.904 45.100 -0.165 0.000 0.935 109 G HN -0.153 nan 8.290 nan 0.000 0.590 110 P HA 0.346 nan 4.420 nan 0.000 0.276 110 P C 0.917 178.136 177.300 -0.135 0.000 1.243 110 P CA 0.001 63.031 63.100 -0.116 0.000 0.768 110 P CB 1.241 32.917 31.700 -0.040 0.000 0.856 111 V N 0.381 120.230 119.914 -0.108 0.000 3.556 111 V HA 0.403 4.526 4.120 0.005 0.000 0.287 111 V C 1.154 177.287 176.094 0.065 0.000 1.422 111 V CA 0.579 62.874 62.300 -0.009 0.000 1.038 111 V CB -0.792 31.006 31.823 -0.041 0.000 0.850 111 V HN 0.744 nan 8.190 nan 0.000 0.437 112 G N 2.530 111.361 108.800 0.052 0.000 2.611 112 G HA2 -0.435 3.528 3.960 0.005 0.000 0.301 112 G HA3 -0.435 3.528 3.960 0.005 0.000 0.301 112 G C 0.499 175.463 174.900 0.107 0.000 1.233 112 G CA 1.432 46.599 45.100 0.112 0.000 0.993 112 G HN 1.232 nan 8.290 nan 0.000 0.553 113 F N -0.794 119.204 119.950 0.081 0.000 2.365 113 F HA 0.265 4.795 4.527 0.005 0.000 0.300 113 F C 2.582 178.425 175.800 0.072 0.000 1.090 113 F CA 1.861 59.898 58.000 0.061 0.000 1.408 113 F CB -0.410 38.614 39.000 0.040 0.000 1.060 113 F HN 0.157 nan 8.300 nan 0.000 0.534 114 M N 1.657 120.815 119.600 -0.737 0.000 2.629 114 M HA -0.119 4.364 4.480 0.005 0.000 0.257 114 M C 2.006 178.245 176.300 -0.101 0.000 1.071 114 M CA 1.070 56.072 55.300 -0.496 0.000 1.077 114 M CB -1.041 31.274 32.600 -0.475 0.000 1.423 114 M HN 0.371 nan 8.290 nan 0.000 0.508 115 K N 0.659 121.037 120.400 -0.037 0.000 2.211 115 K HA -0.073 4.250 4.320 0.005 0.000 0.204 115 K C 1.460 178.095 176.600 0.058 0.000 1.047 115 K CA 1.814 58.111 56.287 0.017 0.000 0.935 115 K CB -0.375 32.142 32.500 0.027 0.000 0.728 115 K HN 0.174 nan 8.250 nan 0.000 0.452 116 S N 0.315 116.056 115.700 0.068 0.000 2.527 116 S HA 0.270 4.743 4.470 0.005 0.000 0.222 116 S C 0.552 175.223 174.600 0.120 0.000 0.985 116 S CA 0.136 58.397 58.200 0.102 0.000 0.921 116 S CB -0.129 63.143 63.200 0.120 0.000 0.772 116 S HN 0.526 nan 8.310 nan 0.000 0.529 117 A N 1.775 124.654 122.820 0.098 0.000 2.565 117 A HA 0.217 4.540 4.320 0.005 0.000 0.237 117 A C 1.312 179.016 177.584 0.200 0.000 1.053 117 A CA -0.118 52.002 52.037 0.138 0.000 0.755 117 A CB -0.371 18.688 19.000 0.098 0.000 0.980 117 A HN 0.458 nan 8.150 nan 0.000 0.506 118 I N 2.608 123.328 120.570 0.249 0.000 2.236 118 I HA -0.308 3.864 4.170 0.005 0.000 0.249 118 I C 2.320 178.654 176.117 0.361 0.000 1.102 118 I CA 2.435 63.934 61.300 0.331 0.000 1.365 118 I CB 0.052 38.265 38.000 0.355 0.000 1.051 118 I HN 0.816 nan 8.210 nan 0.000 0.420 119 S N 0.072 115.942 115.700 0.284 0.000 2.489 119 S HA 0.024 4.497 4.470 0.005 0.000 0.228 119 S C 1.706 176.417 174.600 0.186 0.000 0.995 119 S CA 0.661 58.993 58.200 0.220 0.000 0.934 119 S CB -0.425 62.898 63.200 0.205 0.000 0.771 119 S HN 0.596 nan 8.310 nan 0.000 0.522 120 I N 1.153 121.846 120.570 0.205 0.000 3.526 120 I HA 0.275 4.448 4.170 0.005 0.000 0.294 120 I C 1.580 177.773 176.117 0.127 0.000 1.229 120 I CA 0.061 61.466 61.300 0.176 0.000 1.408 120 I CB -0.347 37.756 38.000 0.171 0.000 1.127 120 I HN 0.288 nan 8.210 nan 0.000 0.439 121 A N 1.689 124.611 122.820 0.170 0.000 2.429 121 A HA 0.220 4.543 4.320 0.005 0.000 0.242 121 A C 0.048 177.739 177.584 0.179 0.000 1.088 121 A CA 0.429 52.578 52.037 0.187 0.000 0.784 121 A CB 0.201 19.353 19.000 0.254 0.000 1.038 121 A HN 0.336 nan 8.150 nan 0.000 0.501 122 E N -0.480 119.831 120.200 0.184 0.000 2.392 122 E HA 0.372 4.725 4.350 0.005 0.000 0.269 122 E C -0.671 176.074 176.600 0.242 0.000 0.924 122 E CA -0.912 55.580 56.400 0.154 0.000 0.784 122 E CB 1.233 30.979 29.700 0.076 0.000 1.292 122 E HN 0.715 nan 8.360 nan 0.000 0.447 123 D N 0.698 121.243 120.400 0.242 0.000 3.584 123 D HA -0.286 4.357 4.640 0.005 0.000 0.153 123 D C 1.141 177.638 176.300 0.329 0.000 0.949 123 D CA 1.644 55.810 54.000 0.278 0.000 1.011 123 D CB -0.431 40.465 40.800 0.159 0.000 0.476 123 D HN 0.549 nan 8.370 nan 0.000 0.460 124 E N 0.618 120.937 120.200 0.200 0.000 2.110 124 E HA -0.132 4.221 4.350 0.005 0.000 0.193 124 E C 1.862 178.532 176.600 0.116 0.000 0.988 124 E CA 1.854 58.336 56.400 0.137 0.000 0.804 124 E CB -0.195 29.556 29.700 0.085 0.000 0.745 124 E HN 0.452 nan 8.360 nan 0.000 0.458 125 E N -0.493 119.792 120.200 0.142 0.000 2.038 125 E HA -0.217 4.136 4.350 0.005 0.000 0.195 125 E C 1.802 178.496 176.600 0.157 0.000 1.000 125 E CA 1.656 58.133 56.400 0.128 0.000 0.803 125 E CB -0.555 29.228 29.700 0.138 0.000 0.750 125 E HN 0.415 nan 8.360 nan 0.000 0.448 126 W N 1.539 122.885 121.300 0.077 0.000 2.335 126 W HA -0.166 4.496 4.660 0.004 0.000 0.311 126 W C 1.902 178.482 176.519 0.102 0.000 1.213 126 W CA 2.208 59.607 57.345 0.091 0.000 1.274 126 W CB -0.368 29.146 29.460 0.091 0.000 1.148 126 W HN 0.005 nan 8.180 nan 0.000 0.498 127 K N -0.053 120.198 120.400 -0.248 0.000 2.044 127 K HA -0.266 4.057 4.320 0.005 0.000 0.210 127 K C 2.190 178.582 176.600 -0.347 0.000 1.049 127 K CA 2.646 58.632 56.287 -0.503 0.000 0.927 127 K CB -0.332 32.095 32.500 -0.123 0.000 0.713 127 K HN 0.357 nan 8.250 nan 0.000 0.443 128 R N 0.631 121.031 120.500 -0.166 0.000 2.090 128 R HA -0.043 4.300 4.340 0.005 0.000 0.228 128 R C 2.316 178.545 176.300 -0.119 0.000 1.110 128 R CA 0.973 57.004 56.100 -0.116 0.000 0.973 128 R CB -0.714 29.554 30.300 -0.054 0.000 0.869 128 R HN 0.083 nan 8.270 nan 0.000 0.440 129 L N 0.805 121.966 121.223 -0.102 0.000 2.079 129 L HA -0.133 4.210 4.340 0.005 0.000 0.210 129 L C 2.914 179.733 176.870 -0.085 0.000 1.081 129 L CA 1.372 56.182 54.840 -0.050 0.000 0.752 129 L CB -0.355 41.729 42.059 0.042 0.000 0.896 129 L HN 0.163 nan 8.230 nan 0.000 0.433 130 R N 0.581 120.931 120.500 -0.250 0.000 2.070 130 R HA -0.163 4.180 4.340 0.005 0.000 0.233 130 R C 2.607 178.833 176.300 -0.123 0.000 1.137 130 R CA 2.062 58.022 56.100 -0.233 0.000 0.945 130 R CB -0.629 29.306 30.300 -0.609 0.000 0.845 130 R HN 0.462 nan 8.270 nan 0.000 0.430 131 S N 0.333 115.940 115.700 -0.154 0.000 2.382 131 S HA -0.163 4.310 4.470 0.005 0.000 0.228 131 S C 1.970 176.535 174.600 -0.058 0.000 1.027 131 S CA 1.207 59.356 58.200 -0.085 0.000 0.991 131 S CB -0.704 62.443 63.200 -0.089 0.000 0.823 131 S HN 0.344 nan 8.310 nan 0.000 0.469 132 L N 1.351 122.534 121.223 -0.067 0.000 2.012 132 L HA 0.105 4.448 4.340 0.005 0.000 0.210 132 L C 2.191 179.026 176.870 -0.058 0.000 1.073 132 L CA 1.742 56.543 54.840 -0.065 0.000 0.748 132 L CB -0.559 41.455 42.059 -0.075 0.000 0.891 132 L HN 0.391 nan 8.230 nan 0.000 0.431 133 L N -0.780 120.430 121.223 -0.022 0.000 2.418 133 L HA -0.005 4.338 4.340 0.005 0.000 0.218 133 L C 2.517 179.422 176.870 0.058 0.000 1.125 133 L CA 0.758 55.613 54.840 0.025 0.000 0.835 133 L CB -0.653 41.485 42.059 0.131 0.000 0.953 133 L HN 0.439 nan 8.230 nan 0.000 0.454 134 S N 0.393 116.123 115.700 0.050 0.000 2.400 134 S HA -0.095 4.378 4.470 0.005 0.000 0.232 134 S C -0.450 174.180 174.600 0.049 0.000 1.025 134 S CA 0.791 59.035 58.200 0.073 0.000 0.993 134 S CB -1.694 61.538 63.200 0.053 0.000 0.808 134 S HN 0.274 nan 8.310 nan 0.000 0.478 135 P HA 0.086 nan 4.420 nan 0.000 0.230 135 P C 1.183 178.457 177.300 -0.044 0.000 1.158 135 P CA 0.948 64.043 63.100 -0.009 0.000 0.769 135 P CB -0.428 31.255 31.700 -0.029 0.000 0.807 136 T N -0.940 113.547 114.554 -0.111 0.000 2.699 136 T HA -0.138 4.215 4.350 0.005 0.000 0.268 136 T C 0.658 175.111 174.700 -0.411 0.000 1.036 136 T CA 1.322 63.228 62.100 -0.324 0.000 1.147 136 T CB -0.722 67.829 68.868 -0.528 0.000 0.862 136 T HN 0.181 nan 8.240 nan 0.000 0.446 137 F N 2.019 122.023 119.950 0.091 0.000 2.928 137 F HA 0.248 4.778 4.527 0.005 0.000 0.337 137 F C 1.094 176.941 175.800 0.079 0.000 1.259 137 F CA -1.109 56.944 58.000 0.088 0.000 1.267 137 F CB -0.098 38.959 39.000 0.093 0.000 0.986 137 F HN 0.016 nan 8.300 nan 0.000 0.507 138 T N -3.178 111.485 114.554 0.182 0.000 2.856 138 T HA 0.040 4.393 4.350 0.005 0.000 0.306 138 T C 1.473 176.251 174.700 0.130 0.000 1.062 138 T CA -0.395 61.781 62.100 0.126 0.000 1.083 138 T CB 1.459 70.367 68.868 0.065 0.000 0.984 138 T HN 0.196 nan 8.240 nan 0.000 0.542 139 S N 1.729 117.486 115.700 0.096 0.000 2.387 139 S HA -0.062 4.411 4.470 0.005 0.000 0.230 139 S C 2.382 176.955 174.600 -0.044 0.000 1.035 139 S CA 1.308 59.551 58.200 0.071 0.000 1.014 139 S CB -1.045 62.191 63.200 0.059 0.000 0.836 139 S HN 0.966 nan 8.310 nan 0.000 0.466 140 G N 1.554 110.337 108.800 -0.029 0.000 2.402 140 G HA2 -0.155 3.808 3.960 0.005 0.000 0.216 140 G HA3 -0.155 3.808 3.960 0.005 0.000 0.216 140 G C 1.416 176.299 174.900 -0.028 0.000 1.162 140 G CA 0.494 45.559 45.100 -0.059 0.000 0.777 140 G HN 0.416 nan 8.290 nan 0.000 0.539 141 K N -0.129 120.290 120.400 0.032 0.000 2.103 141 K HA 0.138 4.460 4.320 0.005 0.000 0.204 141 K C 2.506 179.183 176.600 0.127 0.000 1.052 141 K CA 0.400 56.728 56.287 0.068 0.000 0.945 141 K CB -0.242 32.303 32.500 0.074 0.000 0.722 141 K HN 0.269 nan 8.250 nan 0.000 0.443 142 L N 1.262 122.589 121.223 0.173 0.000 2.012 142 L HA -0.230 4.113 4.340 0.005 0.000 0.210 142 L C 2.278 179.249 176.870 0.167 0.000 1.073 142 L CA 1.521 56.519 54.840 0.262 0.000 0.748 142 L CB -0.420 41.851 42.059 0.353 0.000 0.891 142 L HN 0.150 nan 8.230 nan 0.000 0.431 143 K N 0.094 120.437 120.400 -0.096 0.000 2.103 143 K HA -0.206 4.117 4.320 0.005 0.000 0.207 143 K C 1.932 178.524 176.600 -0.013 0.000 1.048 143 K CA 1.502 57.665 56.287 -0.207 0.000 0.930 143 K CB -0.173 32.048 32.500 -0.464 0.000 0.716 143 K HN 0.391 nan 8.250 nan 0.000 0.444 144 E N 0.552 120.757 120.200 0.009 0.000 2.204 144 E HA -0.134 4.219 4.350 0.005 0.000 0.195 144 E C 1.871 178.523 176.600 0.087 0.000 0.990 144 E CA 1.079 57.503 56.400 0.040 0.000 0.821 144 E CB -0.050 29.671 29.700 0.036 0.000 0.750 144 E HN 0.335 nan 8.360 nan 0.000 0.477 145 M N 0.082 119.763 119.600 0.136 0.000 2.419 145 M HA -0.078 4.405 4.480 0.005 0.000 0.264 145 M C 2.189 178.593 176.300 0.174 0.000 1.082 145 M CA 0.487 55.895 55.300 0.180 0.000 1.119 145 M CB 0.057 32.819 32.600 0.271 0.000 1.398 145 M HN -0.017 nan 8.290 nan 0.000 0.453 146 V N 1.881 121.892 119.914 0.161 0.000 2.252 146 V HA -0.219 3.904 4.120 0.005 0.000 0.249 146 V C -0.250 175.917 176.094 0.122 0.000 1.056 146 V CA 2.346 64.736 62.300 0.149 0.000 1.022 146 V CB -2.153 29.765 31.823 0.159 0.000 0.641 146 V HN 0.325 nan 8.190 nan 0.000 0.445 147 P HA -0.140 nan 4.420 nan 0.000 0.218 147 P C 1.790 179.135 177.300 0.075 0.000 1.149 147 P CA 1.616 64.760 63.100 0.074 0.000 0.817 147 P CB -0.051 31.681 31.700 0.054 0.000 0.785 148 I N -0.320 120.312 120.570 0.102 0.000 2.179 148 I HA -0.215 3.958 4.170 0.005 0.000 0.242 148 I C 2.674 178.898 176.117 0.179 0.000 1.088 148 I CA 1.385 62.757 61.300 0.121 0.000 1.357 148 I CB -0.656 37.445 38.000 0.168 0.000 1.051 148 I HN -0.184 nan 8.210 nan 0.000 0.409 149 I N 0.906 121.608 120.570 0.219 0.000 2.361 149 I HA -0.257 3.916 4.170 0.005 0.000 0.251 149 I C 2.812 179.085 176.117 0.260 0.000 1.133 149 I CA 1.121 62.587 61.300 0.276 0.000 1.413 149 I CB -0.536 37.589 38.000 0.208 0.000 1.073 149 I HN 0.191 nan 8.210 nan 0.000 0.424 150 A N 0.490 123.406 122.820 0.161 0.000 1.940 150 A HA -0.300 4.023 4.320 0.005 0.000 0.219 150 A C 2.364 179.997 177.584 0.081 0.000 1.176 150 A CA 1.969 54.080 52.037 0.124 0.000 0.631 150 A CB -0.746 18.302 19.000 0.080 0.000 0.814 150 A HN 0.566 nan 8.150 nan 0.000 0.446 151 Q N -1.586 118.199 119.800 -0.026 0.000 2.096 151 Q HA -0.244 4.099 4.340 0.005 0.000 0.204 151 Q C 1.752 177.659 176.000 -0.155 0.000 0.982 151 Q CA 2.149 57.850 55.803 -0.169 0.000 0.850 151 Q CB -0.309 28.189 28.738 -0.399 0.000 0.901 151 Q HN 0.733 nan 8.270 nan 0.000 0.422 152 Y N -0.348 120.041 120.300 0.148 0.000 2.314 152 Y HA 0.075 4.627 4.550 0.005 0.000 0.293 152 Y C 2.440 178.556 175.900 0.360 0.000 1.129 152 Y CA 1.022 59.249 58.100 0.212 0.000 1.201 152 Y CB -0.701 37.818 38.460 0.098 0.000 0.999 152 Y HN 0.267 nan 8.280 nan 0.000 0.541 153 G N -0.220 108.862 108.800 0.470 0.000 2.422 153 G HA2 -0.234 3.729 3.960 0.005 0.000 0.218 153 G HA3 -0.234 3.729 3.960 0.005 0.000 0.218 153 G C 1.296 176.321 174.900 0.208 0.000 1.146 153 G CA 1.254 46.549 45.100 0.325 0.000 0.769 153 G HN 0.258 nan 8.290 nan 0.000 0.547 154 D N 0.178 120.675 120.400 0.162 0.000 2.117 154 D HA -0.078 4.565 4.640 0.005 0.000 0.198 154 D C 2.797 179.178 176.300 0.134 0.000 0.982 154 D CA 0.689 54.757 54.000 0.114 0.000 0.828 154 D CB -0.311 40.527 40.800 0.064 0.000 0.967 154 D HN 0.205 nan 8.370 nan 0.000 0.464 155 V N 1.161 121.171 119.914 0.161 0.000 2.427 155 V HA -0.187 3.935 4.120 0.005 0.000 0.248 155 V C 2.437 178.644 176.094 0.189 0.000 1.051 155 V CA 0.881 63.282 62.300 0.168 0.000 1.048 155 V CB -0.445 31.498 31.823 0.200 0.000 0.666 155 V HN 0.140 nan 8.190 nan 0.000 0.456 156 L N 1.431 122.798 121.223 0.240 0.000 2.012 156 L HA -0.137 4.206 4.340 0.005 0.000 0.210 156 L C 2.567 179.542 176.870 0.176 0.000 1.073 156 L CA 2.623 57.585 54.840 0.202 0.000 0.748 156 L CB -0.727 41.434 42.059 0.170 0.000 0.891 156 L HN 0.312 nan 8.230 nan 0.000 0.431 157 V N -1.856 118.191 119.914 0.221 0.000 2.407 157 V HA -0.241 3.882 4.120 0.005 0.000 0.248 157 V C 2.678 178.953 176.094 0.303 0.000 1.055 157 V CA 2.014 64.522 62.300 0.347 0.000 1.049 157 V CB -1.141 30.833 31.823 0.252 0.000 0.662 157 V HN 0.607 nan 8.190 nan 0.000 0.455 158 R N 0.702 121.313 120.500 0.185 0.000 2.083 158 R HA -0.195 4.148 4.340 0.005 0.000 0.237 158 R C 2.274 178.631 176.300 0.094 0.000 1.137 158 R CA 2.347 58.528 56.100 0.135 0.000 0.951 158 R CB -0.400 29.960 30.300 0.101 0.000 0.851 158 R HN 0.619 nan 8.270 nan 0.000 0.434 159 N N 0.599 119.342 118.700 0.071 0.000 2.084 159 N HA -0.137 4.606 4.740 0.005 0.000 0.190 159 N C 1.826 177.298 175.510 -0.064 0.000 1.030 159 N CA 1.228 54.287 53.050 0.015 0.000 0.849 159 N CB -0.294 38.209 38.487 0.025 0.000 1.012 159 N HN 0.193 nan 8.380 nan 0.000 0.423 160 L N 0.335 121.487 121.223 -0.118 0.000 2.046 160 L HA -0.115 4.228 4.340 0.005 0.000 0.208 160 L C 2.466 179.071 176.870 -0.443 0.000 1.077 160 L CA 1.010 55.621 54.840 -0.383 0.000 0.747 160 L CB -0.299 41.396 42.059 -0.606 0.000 0.896 160 L HN 0.192 nan 8.230 nan 0.000 0.432 161 R N 0.335 120.772 120.500 -0.106 0.000 2.127 161 R HA -0.166 4.177 4.340 0.005 0.000 0.238 161 R C 2.396 178.697 176.300 0.002 0.000 1.134 161 R CA 1.229 57.401 56.100 0.119 0.000 0.975 161 R CB -0.020 30.469 30.300 0.316 0.000 0.865 161 R HN 0.301 nan 8.270 nan 0.000 0.447 162 R N -0.029 120.452 120.500 -0.031 0.000 2.092 162 R HA -0.077 4.266 4.340 0.005 0.000 0.231 162 R C 2.027 178.281 176.300 -0.078 0.000 1.119 162 R CA 1.300 57.379 56.100 -0.035 0.000 0.970 162 R CB -0.081 30.204 30.300 -0.026 0.000 0.864 162 R HN 0.251 nan 8.270 nan 0.000 0.440 163 E N 0.678 120.794 120.200 -0.141 0.000 2.150 163 E HA -0.112 4.241 4.350 0.005 0.000 0.193 163 E C 1.947 178.438 176.600 -0.181 0.000 0.985 163 E CA 1.200 57.496 56.400 -0.174 0.000 0.814 163 E CB -0.127 29.424 29.700 -0.247 0.000 0.752 163 E HN 0.339 nan 8.360 nan 0.000 0.466 164 A N 1.595 124.293 122.820 -0.204 0.000 1.969 164 A HA -0.150 4.173 4.320 0.005 0.000 0.218 164 A C 2.018 179.565 177.584 -0.062 0.000 1.169 164 A CA 0.982 52.933 52.037 -0.144 0.000 0.635 164 A CB -0.122 18.834 19.000 -0.072 0.000 0.810 164 A HN 0.047 nan 8.150 nan 0.000 0.445 165 E N -0.100 120.074 120.200 -0.043 0.000 2.028 165 E HA -0.140 4.213 4.350 0.005 0.000 0.191 165 E C 2.330 178.910 176.600 -0.033 0.000 0.988 165 E CA 1.983 58.370 56.400 -0.021 0.000 0.799 165 E CB -0.941 28.753 29.700 -0.010 0.000 0.755 165 E HN 0.774 nan 8.360 nan 0.000 0.447 166 T N -2.209 112.318 114.554 -0.046 0.000 3.035 166 T HA 0.079 4.432 4.350 0.005 0.000 0.268 166 T C 1.590 176.258 174.700 -0.053 0.000 1.109 166 T CA 1.089 63.162 62.100 -0.044 0.000 1.119 166 T CB -0.194 68.646 68.868 -0.047 0.000 0.900 166 T HN 0.319 nan 8.240 nan 0.000 0.503 167 G N 1.849 110.607 108.800 -0.070 0.000 2.168 167 G HA2 -0.283 3.680 3.960 0.005 0.000 0.257 167 G HA3 -0.283 3.680 3.960 0.005 0.000 0.257 167 G C -0.012 174.840 174.900 -0.080 0.000 0.997 167 G CA 0.440 45.494 45.100 -0.077 0.000 0.708 167 G HN 0.704 nan 8.290 nan 0.000 0.520 168 K N 1.028 121.378 120.400 -0.084 0.000 2.154 168 K HA 0.415 4.737 4.320 0.005 0.000 0.264 168 K C -2.128 174.414 176.600 -0.096 0.000 1.008 168 K CA -1.577 54.664 56.287 -0.076 0.000 0.937 168 K CB 1.009 33.470 32.500 -0.065 0.000 1.002 168 K HN 0.112 nan 8.250 nan 0.000 0.469 169 P HA 0.005 nan 4.420 nan 0.000 0.268 169 P C -0.600 176.644 177.300 -0.094 0.000 1.204 169 P CA -0.113 62.938 63.100 -0.082 0.000 0.768 169 P CB 0.594 32.261 31.700 -0.056 0.000 0.842 170 V N 3.725 123.572 119.914 -0.112 0.000 2.417 170 V HA 0.195 4.318 4.120 0.005 0.000 0.291 170 V C 0.704 176.744 176.094 -0.089 0.000 1.024 170 V CA -0.265 61.961 62.300 -0.123 0.000 0.861 170 V CB 1.453 33.162 31.823 -0.189 0.000 0.985 170 V HN 0.497 nan 8.190 nan 0.000 0.436 171 T N 6.729 121.232 114.554 -0.084 0.000 2.782 171 T HA 0.291 4.644 4.350 0.005 0.000 0.298 171 T C 1.493 176.137 174.700 -0.094 0.000 0.944 171 T CA -0.141 61.917 62.100 -0.071 0.000 1.001 171 T CB 0.247 69.083 68.868 -0.054 0.000 0.932 171 T HN 0.450 nan 8.240 nan 0.000 0.524 172 L N 2.335 123.500 121.223 -0.096 0.000 2.043 172 L HA -0.200 4.143 4.340 0.005 0.000 0.212 172 L C 2.662 179.490 176.870 -0.070 0.000 1.075 172 L CA 1.275 56.027 54.840 -0.147 0.000 0.752 172 L CB -0.494 41.547 42.059 -0.032 0.000 0.891 172 L HN 0.447 nan 8.230 nan 0.000 0.432 173 K N 0.432 120.810 120.400 -0.038 0.000 2.113 173 K HA -0.206 4.117 4.320 0.005 0.000 0.208 173 K C 1.642 178.258 176.600 0.028 0.000 1.047 173 K CA 1.708 57.986 56.287 -0.016 0.000 0.928 173 K CB -0.232 32.235 32.500 -0.054 0.000 0.716 173 K HN 0.317 nan 8.250 nan 0.000 0.446 174 D N -0.544 119.862 120.400 0.011 0.000 2.085 174 D HA -0.138 4.504 4.640 0.005 0.000 0.199 174 D C 1.928 178.263 176.300 0.058 0.000 0.981 174 D CA 1.335 55.362 54.000 0.045 0.000 0.834 174 D CB -0.542 40.266 40.800 0.014 0.000 0.992 174 D HN 0.097 nan 8.370 nan 0.000 0.457 175 V N 0.382 120.281 119.914 -0.025 0.000 2.307 175 V HA -0.193 3.930 4.120 0.005 0.000 0.245 175 V C 2.154 178.305 176.094 0.096 0.000 1.045 175 V CA 1.439 63.720 62.300 -0.033 0.000 1.024 175 V CB -0.511 31.194 31.823 -0.197 0.000 0.651 175 V HN 0.131 nan 8.190 nan 0.000 0.449 176 F N 0.443 120.419 119.950 0.043 0.000 2.293 176 F HA -0.010 4.520 4.527 0.005 0.000 0.300 176 F C 2.287 178.142 175.800 0.092 0.000 1.086 176 F CA 0.662 58.691 58.000 0.048 0.000 1.375 176 F CB -0.452 38.523 39.000 -0.041 0.000 1.045 176 F HN 0.360 nan 8.300 nan 0.000 0.516 177 G N -0.225 108.717 108.800 0.236 0.000 2.394 177 G HA2 -0.174 3.789 3.960 0.005 0.000 0.215 177 G HA3 -0.174 3.789 3.960 0.005 0.000 0.215 177 G C 1.819 176.929 174.900 0.349 0.000 1.165 177 G CA 0.696 45.897 45.100 0.167 0.000 0.784 177 G HN 0.384 nan 8.290 nan 0.000 0.535 178 A N 0.072 123.066 122.820 0.290 0.000 1.930 178 A HA -0.023 4.300 4.320 0.005 0.000 0.217 178 A C 2.179 179.880 177.584 0.196 0.000 1.175 178 A CA 1.681 53.853 52.037 0.226 0.000 0.627 178 A CB -0.672 18.430 19.000 0.171 0.000 0.815 178 A HN 0.534 nan 8.150 nan 0.000 0.443 179 Y N 1.101 121.484 120.300 0.139 0.000 2.181 179 Y HA -0.183 4.370 4.550 0.005 0.000 0.288 179 Y C 2.585 178.513 175.900 0.047 0.000 1.146 179 Y CA 1.914 60.082 58.100 0.113 0.000 1.164 179 Y CB -0.349 38.229 38.460 0.197 0.000 0.982 179 Y HN 0.275 nan 8.280 nan 0.000 0.515 180 S N 0.322 116.080 115.700 0.096 0.000 2.383 180 S HA -0.205 4.268 4.470 0.005 0.000 0.227 180 S C 1.912 176.506 174.600 -0.010 0.000 1.026 180 S CA 1.505 59.690 58.200 -0.025 0.000 0.981 180 S CB -0.463 62.770 63.200 0.054 0.000 0.818 180 S HN 0.556 nan 8.310 nan 0.000 0.472 181 M N 2.363 122.041 119.600 0.131 0.000 2.067 181 M HA -0.093 4.390 4.480 0.005 0.000 0.260 181 M C 1.262 177.495 176.300 -0.112 0.000 1.069 181 M CA 1.597 56.965 55.300 0.113 0.000 1.117 181 M CB -0.811 31.873 32.600 0.141 0.000 1.334 181 M HN 0.001 nan 8.290 nan 0.000 0.407 182 D N -0.583 119.658 120.400 -0.265 0.000 2.104 182 D HA -0.158 4.485 4.640 0.005 0.000 0.194 182 D C 2.143 177.991 176.300 -0.753 0.000 0.994 182 D CA 1.677 55.331 54.000 -0.577 0.000 0.830 182 D CB -0.443 39.869 40.800 -0.813 0.000 0.959 182 D HN 0.282 nan 8.370 nan 0.000 0.452 183 V N 0.841 120.347 119.914 -0.680 0.000 2.295 183 V HA -0.215 3.908 4.120 0.005 0.000 0.246 183 V C 2.449 178.501 176.094 -0.070 0.000 1.049 183 V CA 1.100 63.163 62.300 -0.395 0.000 1.024 183 V CB -0.309 31.284 31.823 -0.384 0.000 0.648 183 V HN 0.122 nan 8.190 nan 0.000 0.447 184 I N 0.753 121.320 120.570 -0.005 0.000 2.315 184 I HA -0.209 3.964 4.170 0.005 0.000 0.248 184 I C 2.660 178.802 176.117 0.042 0.000 1.117 184 I CA 2.340 63.671 61.300 0.051 0.000 1.404 184 I CB -0.468 37.596 38.000 0.105 0.000 1.071 184 I HN 0.568 nan 8.210 nan 0.000 0.419 185 T N -1.988 112.610 114.554 0.073 0.000 2.777 185 T HA -0.147 4.206 4.350 0.005 0.000 0.266 185 T C 2.097 176.900 174.700 0.172 0.000 1.040 185 T CA 1.489 63.724 62.100 0.223 0.000 1.141 185 T CB -1.155 67.710 68.868 -0.006 0.000 0.868 185 T HN 0.484 nan 8.240 nan 0.000 0.444 186 S N 2.392 118.124 115.700 0.052 0.000 2.355 186 S HA -0.165 4.308 4.470 0.005 0.000 0.222 186 S C 2.401 177.063 174.600 0.103 0.000 1.031 186 S CA 1.680 59.950 58.200 0.117 0.000 0.993 186 S CB -1.653 61.676 63.200 0.215 0.000 0.859 186 S HN 0.804 nan 8.310 nan 0.000 0.453 187 T N -0.449 114.150 114.554 0.075 0.000 2.867 187 T HA 0.060 4.413 4.350 0.005 0.000 0.268 187 T C 1.929 176.590 174.700 -0.065 0.000 1.057 187 T CA 1.391 63.524 62.100 0.054 0.000 1.136 187 T CB -0.655 68.285 68.868 0.121 0.000 0.874 187 T HN 0.404 nan 8.240 nan 0.000 0.466 188 S N 0.582 116.164 115.700 -0.196 0.000 2.421 188 S HA 0.309 4.782 4.470 0.005 0.000 0.224 188 S C 1.031 175.305 174.600 -0.543 0.000 1.035 188 S CA 0.275 58.192 58.200 -0.471 0.000 0.953 188 S CB -0.190 62.471 63.200 -0.898 0.000 0.810 188 S HN 0.623 nan 8.310 nan 0.000 0.497 189 F N 0.286 120.303 119.950 0.112 0.000 2.706 189 F HA 0.393 4.923 4.527 0.005 0.000 0.313 189 F C 1.634 177.467 175.800 0.055 0.000 1.096 189 F CA 0.000 58.053 58.000 0.089 0.000 1.219 189 F CB 0.252 39.306 39.000 0.091 0.000 1.051 189 F HN 0.251 nan 8.300 nan 0.000 0.568 190 G N 1.503 110.406 108.800 0.172 0.000 2.168 190 G HA2 -0.255 3.708 3.960 0.005 0.000 0.257 190 G HA3 -0.255 3.708 3.960 0.005 0.000 0.257 190 G C -0.235 174.745 174.900 0.133 0.000 0.997 190 G CA 0.309 45.486 45.100 0.130 0.000 0.708 190 G HN 0.203 nan 8.290 nan 0.000 0.520 191 V N 0.235 120.244 119.914 0.158 0.000 2.495 191 V HA 0.576 4.699 4.120 0.005 0.000 0.298 191 V C 0.030 176.168 176.094 0.074 0.000 1.031 191 V CA -0.922 61.439 62.300 0.101 0.000 0.871 191 V CB 1.936 33.802 31.823 0.073 0.000 0.988 191 V HN 0.373 nan 8.190 nan 0.000 0.432 192 N N 3.903 122.649 118.700 0.076 0.000 2.485 192 N HA 0.324 5.067 4.740 0.005 0.000 0.243 192 N C 0.677 176.201 175.510 0.024 0.000 0.987 192 N CA -0.594 52.517 53.050 0.100 0.000 0.940 192 N CB 0.906 39.508 38.487 0.191 0.000 1.122 192 N HN 0.732 nan 8.380 nan 0.000 0.509 193 I N -0.821 119.702 120.570 -0.079 0.000 3.428 193 I HA 0.251 4.424 4.170 0.005 0.000 0.286 193 I C 0.053 176.160 176.117 -0.016 0.000 1.287 193 I CA 0.151 61.383 61.300 -0.114 0.000 1.396 193 I CB -0.275 37.505 38.000 -0.366 0.000 1.062 193 I HN 0.397 nan 8.210 nan 0.000 0.471 194 D N 1.593 122.019 120.400 0.042 0.000 2.689 194 D HA -0.241 4.402 4.640 0.005 0.000 0.237 194 D C 1.338 177.685 176.300 0.077 0.000 1.148 194 D CA 0.859 54.923 54.000 0.106 0.000 0.656 194 D CB -0.906 39.956 40.800 0.103 0.000 1.050 194 D HN 0.478 nan 8.370 nan 0.000 0.426 195 S N -0.700 115.024 115.700 0.039 0.000 2.400 195 S HA -0.157 4.316 4.470 0.005 0.000 0.232 195 S C 1.770 176.424 174.600 0.091 0.000 1.025 195 S CA 0.912 59.144 58.200 0.054 0.000 0.993 195 S CB -0.084 63.137 63.200 0.034 0.000 0.808 195 S HN 0.394 nan 8.310 nan 0.000 0.478 196 L N 2.122 123.418 121.223 0.121 0.000 2.447 196 L HA 0.107 4.450 4.340 0.005 0.000 0.225 196 L C 1.330 178.269 176.870 0.115 0.000 1.148 196 L CA 1.329 56.257 54.840 0.147 0.000 0.808 196 L CB -0.725 41.465 42.059 0.218 0.000 0.928 196 L HN 0.366 nan 8.230 nan 0.000 0.448 197 N N -0.926 117.834 118.700 0.100 0.000 2.170 197 N HA 0.110 4.853 4.740 0.005 0.000 0.222 197 N C -0.338 175.211 175.510 0.065 0.000 1.218 197 N CA 0.076 53.173 53.050 0.078 0.000 0.889 197 N CB 0.503 39.037 38.487 0.078 0.000 1.083 197 N HN 0.231 nan 8.380 nan 0.000 0.520 198 N N 0.142 118.882 118.700 0.067 0.000 2.750 198 N HA 0.259 5.002 4.740 0.005 0.000 0.253 198 N C -2.160 173.385 175.510 0.057 0.000 1.408 198 N CA -1.011 52.075 53.050 0.060 0.000 0.780 198 N CB 1.953 40.479 38.487 0.066 0.000 1.191 198 N HN -0.157 nan 8.380 nan 0.000 0.511 199 P HA -0.217 nan 4.420 nan 0.000 0.218 199 P C 0.384 177.705 177.300 0.036 0.000 1.150 199 P CA 1.508 64.633 63.100 0.042 0.000 0.841 199 P CB 0.275 31.993 31.700 0.030 0.000 0.784 200 Q N -1.107 118.712 119.800 0.031 0.000 2.212 200 Q HA 0.059 4.401 4.340 0.005 0.000 0.213 200 Q C -0.065 175.949 176.000 0.023 0.000 0.874 200 Q CA -0.419 55.395 55.803 0.019 0.000 0.965 200 Q CB -0.355 28.391 28.738 0.013 0.000 1.074 200 Q HN 0.237 nan 8.270 nan 0.000 0.473 201 D N 2.280 122.708 120.400 0.046 0.000 2.662 201 D HA -0.102 4.541 4.640 0.005 0.000 0.233 201 D C -1.246 175.086 176.300 0.052 0.000 1.129 201 D CA -0.729 53.318 54.000 0.079 0.000 0.851 201 D CB 0.967 41.822 40.800 0.093 0.000 1.152 201 D HN 0.061 nan 8.370 nan 0.000 0.507 202 P HA -0.157 nan 4.420 nan 0.000 0.220 202 P C 1.454 178.604 177.300 -0.250 0.000 1.148 202 P CA 0.843 63.869 63.100 -0.123 0.000 0.803 202 P CB -0.002 31.686 31.700 -0.021 0.000 0.782 203 F N 0.401 120.346 119.950 -0.008 0.000 2.075 203 F HA -0.167 4.363 4.527 0.005 0.000 0.297 203 F C 2.600 178.303 175.800 -0.160 0.000 1.113 203 F CA 1.428 59.468 58.000 0.067 0.000 1.218 203 F CB -1.174 37.892 39.000 0.110 0.000 0.984 203 F HN -0.285 nan 8.300 nan 0.000 0.472 204 V N -0.635 119.266 119.914 -0.022 0.000 2.358 204 V HA -0.255 3.868 4.120 0.005 0.000 0.246 204 V C 2.202 178.154 176.094 -0.237 0.000 1.047 204 V CA 1.895 64.014 62.300 -0.302 0.000 1.035 204 V CB -0.451 31.278 31.823 -0.156 0.000 0.658 204 V HN 0.186 nan 8.190 nan 0.000 0.452 205 E N 0.450 120.555 120.200 -0.158 0.000 2.058 205 E HA -0.191 4.162 4.350 0.005 0.000 0.194 205 E C 2.164 178.654 176.600 -0.182 0.000 0.997 205 E CA 1.522 57.835 56.400 -0.145 0.000 0.801 205 E CB -0.240 29.369 29.700 -0.152 0.000 0.746 205 E HN 0.539 nan 8.360 nan 0.000 0.450 206 N N -0.802 117.708 118.700 -0.318 0.000 2.135 206 N HA -0.086 4.657 4.740 0.005 0.000 0.186 206 N C 1.782 177.233 175.510 -0.098 0.000 1.027 206 N CA 1.704 54.574 53.050 -0.300 0.000 0.849 206 N CB -0.362 37.738 38.487 -0.645 0.000 1.002 206 N HN 0.168 nan 8.380 nan 0.000 0.425 207 T N 2.015 116.514 114.554 -0.092 0.000 2.759 207 T HA -0.158 4.195 4.350 0.005 0.000 0.269 207 T C 1.777 176.575 174.700 0.163 0.000 1.042 207 T CA 1.444 63.573 62.100 0.048 0.000 1.140 207 T CB -0.108 68.722 68.868 -0.064 0.000 0.864 207 T HN 0.517 nan 8.240 nan 0.000 0.455 208 K N 1.176 121.616 120.400 0.066 0.000 2.504 208 K HA 0.062 4.385 4.320 0.005 0.000 0.195 208 K C 1.623 178.338 176.600 0.192 0.000 1.036 208 K CA 1.037 57.456 56.287 0.220 0.000 0.984 208 K CB 0.046 32.660 32.500 0.191 0.000 0.788 208 K HN 0.134 nan 8.250 nan 0.000 0.488 209 K N 0.229 120.710 120.400 0.134 0.000 2.373 209 K HA 0.114 4.437 4.320 0.005 0.000 0.202 209 K C 1.071 177.766 176.600 0.157 0.000 1.025 209 K CA -0.211 56.147 56.287 0.117 0.000 1.115 209 K CB 0.287 32.818 32.500 0.052 0.000 0.858 209 K HN 0.004 nan 8.250 nan 0.000 0.525 210 L N 0.977 122.327 121.223 0.213 0.000 2.046 210 L HA -0.011 4.332 4.340 0.005 0.000 0.208 210 L C 0.426 177.473 176.870 0.296 0.000 1.077 210 L CA 1.835 56.817 54.840 0.236 0.000 0.747 210 L CB 0.136 42.322 42.059 0.212 0.000 0.896 210 L HN 0.119 nan 8.230 nan 0.000 0.432 211 L N 0.533 121.886 121.223 0.217 0.000 2.541 211 L HA 0.351 4.694 4.340 0.005 0.000 0.266 211 L C -0.979 175.941 176.870 0.083 0.000 0.966 211 L CA -0.459 54.477 54.840 0.159 0.000 0.871 211 L CB 0.993 43.105 42.059 0.089 0.000 1.232 211 L HN 0.046 nan 8.230 nan 0.000 0.408 212 R N 4.935 125.442 120.500 0.012 0.000 3.301 212 R HA 0.211 4.554 4.340 0.005 0.000 0.286 212 R C -0.672 175.383 176.300 -0.407 0.000 1.386 212 R CA -0.384 55.680 56.100 -0.061 0.000 1.607 212 R CB 0.197 30.516 30.300 0.031 0.000 1.305 212 R HN 0.445 nan 8.270 nan 0.000 0.637 213 F N 2.276 121.807 119.950 -0.699 0.000 2.506 213 F HA -0.005 4.526 4.527 0.005 0.000 0.369 213 F C 0.120 175.541 175.800 -0.632 0.000 1.114 213 F CA 0.092 57.391 58.000 -1.169 0.000 1.121 213 F CB 0.323 38.876 39.000 -0.746 0.000 1.104 213 F HN 0.196 nan 8.300 nan 0.000 0.564 214 D N 5.276 125.426 120.400 -0.417 0.000 2.788 214 D HA 0.135 4.778 4.640 0.005 0.000 0.247 214 D C 0.183 176.509 176.300 0.043 0.000 1.236 214 D CA -0.521 53.470 54.000 -0.016 0.000 0.898 214 D CB 0.713 41.531 40.800 0.031 0.000 1.401 214 D HN 0.361 nan 8.370 nan 0.000 0.549 215 F N 1.947 122.056 119.950 0.265 0.000 2.408 215 F HA -0.009 4.521 4.527 0.005 0.000 0.300 215 F C 2.005 177.922 175.800 0.195 0.000 1.090 215 F CA 0.643 58.806 58.000 0.271 0.000 1.427 215 F CB 0.085 39.274 39.000 0.316 0.000 1.070 215 F HN 0.401 nan 8.300 nan 0.000 0.549 216 L N -0.881 120.520 121.223 0.297 0.000 2.313 216 L HA -0.069 4.274 4.340 0.005 0.000 0.214 216 L C 0.615 177.591 176.870 0.177 0.000 1.119 216 L CA 0.265 55.233 54.840 0.212 0.000 0.809 216 L CB -0.350 41.807 42.059 0.164 0.000 0.933 216 L HN -0.066 nan 8.230 nan 0.000 0.449 217 D N 0.493 121.005 120.400 0.186 0.000 2.325 217 D HA 0.071 4.714 4.640 0.005 0.000 0.251 217 D C -1.669 174.738 176.300 0.178 0.000 1.196 217 D CA -2.163 51.953 54.000 0.192 0.000 0.866 217 D CB 1.649 42.622 40.800 0.288 0.000 1.101 217 D HN -0.134 nan 8.370 nan 0.000 0.476 218 P HA -0.138 nan 4.420 nan 0.000 0.217 218 P C 1.328 178.659 177.300 0.052 0.000 1.148 218 P CA 0.785 63.946 63.100 0.101 0.000 0.828 218 P CB -0.041 31.710 31.700 0.085 0.000 0.783 219 F N -0.807 119.077 119.950 -0.111 0.000 2.075 219 F HA -0.184 4.346 4.527 0.005 0.000 0.297 219 F C 1.922 177.478 175.800 -0.407 0.000 1.113 219 F CA 1.589 59.417 58.000 -0.287 0.000 1.218 219 F CB -0.676 38.066 39.000 -0.430 0.000 0.984 219 F HN -0.233 nan 8.300 nan 0.000 0.472 220 F N -0.298 119.508 119.950 -0.239 0.000 2.259 220 F HA -0.100 4.430 4.527 0.005 0.000 0.298 220 F C 2.062 177.624 175.800 -0.396 0.000 1.088 220 F CA 0.935 58.596 58.000 -0.564 0.000 1.358 220 F CB -0.917 37.572 39.000 -0.851 0.000 1.040 220 F HN 0.056 nan 8.300 nan 0.000 0.505 221 L N -0.538 120.686 121.223 0.001 0.000 2.056 221 L HA -0.150 4.193 4.340 0.005 0.000 0.207 221 L C 2.340 179.251 176.870 0.070 0.000 1.078 221 L CA 1.747 56.681 54.840 0.156 0.000 0.749 221 L CB -1.091 41.105 42.059 0.228 0.000 0.901 221 L HN -0.048 nan 8.230 nan 0.000 0.433 222 S N 0.265 115.957 115.700 -0.013 0.000 2.356 222 S HA -0.152 4.321 4.470 0.005 0.000 0.223 222 S C 1.980 176.560 174.600 -0.034 0.000 1.032 222 S CA 1.734 59.961 58.200 0.044 0.000 1.005 222 S CB -0.629 62.551 63.200 -0.034 0.000 0.867 222 S HN 0.701 nan 8.310 nan 0.000 0.449 223 I N 0.121 120.517 120.570 -0.289 0.000 2.394 223 I HA -0.099 4.074 4.170 0.005 0.000 0.251 223 I C 2.010 178.071 176.117 -0.094 0.000 1.136 223 I CA 1.320 62.445 61.300 -0.292 0.000 1.425 223 I CB -1.201 36.478 38.000 -0.535 0.000 1.079 223 I HN 0.100 nan 8.210 nan 0.000 0.425 224 T N 1.468 116.016 114.554 -0.011 0.000 2.812 224 T HA -0.025 4.328 4.350 0.005 0.000 0.264 224 T C 2.071 176.805 174.700 0.056 0.000 1.042 224 T CA 1.597 63.782 62.100 0.141 0.000 1.140 224 T CB -0.188 68.896 68.868 0.361 0.000 0.870 224 T HN 0.240 nan 8.240 nan 0.000 0.445 225 V N 0.082 119.955 119.914 -0.068 0.000 2.488 225 V HA 0.098 4.221 4.120 0.005 0.000 0.246 225 V C 0.446 176.219 176.094 -0.534 0.000 1.046 225 V CA 1.093 63.178 62.300 -0.359 0.000 1.053 225 V CB -0.449 31.008 31.823 -0.610 0.000 0.679 225 V HN 0.421 nan 8.190 nan 0.000 0.458 226 F N -0.205 119.768 119.950 0.039 0.000 2.453 226 F HA 0.412 4.942 4.527 0.005 0.000 0.358 226 F C -1.884 173.855 175.800 -0.101 0.000 1.129 226 F CA -1.943 56.082 58.000 0.042 0.000 1.200 226 F CB 0.869 39.880 39.000 0.018 0.000 1.431 226 F HN 0.021 nan 8.300 nan 0.000 0.503 227 P HA -0.213 nan 4.420 nan 0.000 0.221 227 P C 1.748 179.061 177.300 0.023 0.000 1.145 227 P CA 1.110 64.233 63.100 0.039 0.000 0.795 227 P CB -0.171 31.576 31.700 0.078 0.000 0.775 228 F N -1.545 118.451 119.950 0.076 0.000 2.408 228 F HA -0.087 4.443 4.527 0.005 0.000 0.300 228 F C 1.478 177.286 175.800 0.014 0.000 1.090 228 F CA 0.885 58.910 58.000 0.042 0.000 1.427 228 F CB -1.341 37.690 39.000 0.051 0.000 1.070 228 F HN -0.218 nan 8.300 nan 0.000 0.549 229 L N 0.958 121.686 121.223 -0.826 0.000 2.141 229 L HA -0.075 4.267 4.340 0.005 0.000 0.209 229 L C 2.361 179.052 176.870 -0.298 0.000 1.094 229 L CA 1.042 55.467 54.840 -0.693 0.000 0.763 229 L CB -1.018 40.650 42.059 -0.652 0.000 0.908 229 L HN 0.271 nan 8.230 nan 0.000 0.437 230 I N 0.111 120.553 120.570 -0.214 0.000 2.087 230 I HA -0.322 3.851 4.170 0.005 0.000 0.240 230 I C -0.210 175.860 176.117 -0.079 0.000 1.054 230 I CA 1.694 62.911 61.300 -0.137 0.000 1.311 230 I CB -1.701 36.235 38.000 -0.105 0.000 1.024 230 I HN 0.213 nan 8.210 nan 0.000 0.402 231 P HA -0.177 nan 4.420 nan 0.000 0.216 231 P C 1.870 179.167 177.300 -0.005 0.000 1.153 231 P CA 1.665 64.762 63.100 -0.004 0.000 0.858 231 P CB -0.039 31.680 31.700 0.032 0.000 0.789 232 I N -1.523 119.038 120.570 -0.014 0.000 2.179 232 I HA -0.237 3.936 4.170 0.005 0.000 0.242 232 I C 2.284 178.389 176.117 -0.020 0.000 1.088 232 I CA 1.428 62.721 61.300 -0.010 0.000 1.357 232 I CB -0.752 37.236 38.000 -0.020 0.000 1.051 232 I HN -0.097 nan 8.210 nan 0.000 0.409 233 L N 0.207 121.404 121.223 -0.043 0.000 2.083 233 L HA -0.187 4.155 4.340 0.005 0.000 0.209 233 L C 2.659 179.529 176.870 -0.001 0.000 1.083 233 L CA 1.123 55.953 54.840 -0.017 0.000 0.752 233 L CB -0.631 41.418 42.059 -0.016 0.000 0.899 233 L HN 0.265 nan 8.230 nan 0.000 0.433 234 E N -0.076 120.120 120.200 -0.007 0.000 2.110 234 E HA -0.170 4.183 4.350 0.005 0.000 0.193 234 E C 2.366 178.977 176.600 0.017 0.000 0.988 234 E CA 1.162 57.566 56.400 0.008 0.000 0.804 234 E CB -0.231 29.471 29.700 0.002 0.000 0.745 234 E HN 0.330 nan 8.360 nan 0.000 0.458 235 V N 1.479 121.401 119.914 0.013 0.000 2.427 235 V HA -0.203 3.920 4.120 0.005 0.000 0.248 235 V C 2.366 178.469 176.094 0.015 0.000 1.051 235 V CA 1.213 63.522 62.300 0.015 0.000 1.048 235 V CB -0.404 31.428 31.823 0.014 0.000 0.666 235 V HN 0.218 nan 8.190 nan 0.000 0.456 236 L N 0.022 121.251 121.223 0.011 0.000 2.610 236 L HA 0.071 4.414 4.340 0.005 0.000 0.232 236 L C 1.224 178.101 176.870 0.013 0.000 1.149 236 L CA 0.448 55.293 54.840 0.009 0.000 0.872 236 L CB -0.525 41.536 42.059 0.004 0.000 0.992 236 L HN 0.476 nan 8.230 nan 0.000 0.447 237 N N 0.436 119.149 118.700 0.022 0.000 2.776 237 N HA -0.170 4.573 4.740 0.005 0.000 0.250 237 N C -0.301 175.225 175.510 0.027 0.000 1.112 237 N CA 0.503 53.573 53.050 0.033 0.000 0.733 237 N CB -0.487 38.019 38.487 0.032 0.000 1.097 237 N HN 0.090 nan 8.380 nan 0.000 0.558 238 I N 0.746 121.327 120.570 0.017 0.000 2.342 238 I HA 0.215 4.388 4.170 0.005 0.000 0.291 238 I C 1.059 177.186 176.117 0.017 0.000 1.010 238 I CA -0.445 60.854 61.300 -0.001 0.000 1.308 238 I CB 1.043 39.054 38.000 0.018 0.000 1.400 238 I HN 0.118 nan 8.210 nan 0.000 0.488 239 C N 6.108 125.399 119.300 -0.016 0.000 2.707 239 C HA 0.483 4.946 4.460 0.005 0.000 0.313 239 C C 1.787 176.721 174.990 -0.092 0.000 1.209 239 C CA -0.530 58.488 59.018 0.000 0.000 1.635 239 C CB 1.574 29.373 27.740 0.097 0.000 2.206 239 C HN 0.710 nan 8.230 nan 0.000 0.485 240 V N 0.763 120.578 119.914 -0.165 0.000 2.809 240 V HA 0.163 4.286 4.120 0.005 0.000 0.256 240 V C 0.351 176.324 176.094 -0.202 0.000 1.080 240 V CA 1.103 63.298 62.300 -0.174 0.000 1.102 240 V CB -1.106 30.645 31.823 -0.119 0.000 0.705 240 V HN 0.630 nan 8.190 nan 0.000 0.475 241 F N 1.608 121.625 119.950 0.111 0.000 2.410 241 F HA 0.618 5.148 4.527 0.005 0.000 0.349 241 F C -2.165 173.662 175.800 0.045 0.000 1.117 241 F CA -2.933 55.118 58.000 0.084 0.000 1.104 241 F CB 0.357 39.393 39.000 0.060 0.000 1.122 241 F HN -0.097 nan 8.300 nan 0.000 0.483 242 P HA 0.026 nan 4.420 nan 0.000 0.263 242 P C 0.719 178.095 177.300 0.127 0.000 1.195 242 P CA 0.029 63.188 63.100 0.098 0.000 0.762 242 P CB 0.656 32.401 31.700 0.075 0.000 0.799 243 R N 3.103 123.657 120.500 0.088 0.000 2.105 243 R HA -0.250 4.093 4.340 0.005 0.000 0.239 243 R C 1.711 178.065 176.300 0.090 0.000 1.135 243 R CA 1.734 57.894 56.100 0.101 0.000 0.967 243 R CB -0.123 30.212 30.300 0.060 0.000 0.861 243 R HN 0.399 nan 8.270 nan 0.000 0.442 244 E N -0.361 119.877 120.200 0.064 0.000 2.077 244 E HA -0.128 4.225 4.350 0.005 0.000 0.193 244 E C 1.787 178.438 176.600 0.084 0.000 0.989 244 E CA 1.524 57.958 56.400 0.056 0.000 0.800 244 E CB 0.051 29.766 29.700 0.024 0.000 0.746 244 E HN 0.188 nan 8.360 nan 0.000 0.452 245 V N 0.481 120.448 119.914 0.088 0.000 2.307 245 V HA -0.257 3.866 4.120 0.005 0.000 0.245 245 V C 2.567 178.762 176.094 0.169 0.000 1.045 245 V CA 2.165 64.529 62.300 0.106 0.000 1.024 245 V CB -1.278 30.604 31.823 0.099 0.000 0.651 245 V HN 0.561 nan 8.190 nan 0.000 0.449 246 T N -1.370 113.290 114.554 0.177 0.000 2.788 246 T HA -0.210 4.143 4.350 0.005 0.000 0.268 246 T C 1.780 176.561 174.700 0.135 0.000 1.044 246 T CA 1.632 63.859 62.100 0.212 0.000 1.139 246 T CB -0.550 68.533 68.868 0.358 0.000 0.867 246 T HN 0.376 nan 8.240 nan 0.000 0.454 247 N N 1.120 119.882 118.700 0.103 0.000 2.043 247 N HA -0.062 4.681 4.740 0.005 0.000 0.193 247 N C 1.424 176.945 175.510 0.019 0.000 1.037 247 N CA 1.458 54.528 53.050 0.033 0.000 0.851 247 N CB -0.798 37.713 38.487 0.041 0.000 1.027 247 N HN 0.543 nan 8.380 nan 0.000 0.422 248 F N 1.668 121.576 119.950 -0.070 0.000 2.069 248 F HA -0.182 4.348 4.527 0.005 0.000 0.298 248 F C 1.971 177.665 175.800 -0.177 0.000 1.113 248 F CA 1.161 59.087 58.000 -0.123 0.000 1.214 248 F CB -0.266 38.652 39.000 -0.138 0.000 0.978 248 F HN -0.078 nan 8.300 nan 0.000 0.474 249 L N 0.739 121.917 121.223 -0.074 0.000 2.042 249 L HA -0.210 4.133 4.340 0.005 0.000 0.210 249 L C 2.592 179.319 176.870 -0.239 0.000 1.076 249 L CA 1.655 56.370 54.840 -0.209 0.000 0.749 249 L CB -1.631 40.446 42.059 0.029 0.000 0.893 249 L HN 0.237 nan 8.230 nan 0.000 0.432 250 R N -0.008 120.403 120.500 -0.147 0.000 2.083 250 R HA -0.237 4.106 4.340 0.005 0.000 0.237 250 R C 2.276 178.449 176.300 -0.212 0.000 1.137 250 R CA 1.911 57.909 56.100 -0.170 0.000 0.951 250 R CB -0.229 29.953 30.300 -0.198 0.000 0.851 250 R HN 0.327 nan 8.270 nan 0.000 0.434 251 K N 0.279 120.529 120.400 -0.249 0.000 2.057 251 K HA -0.075 4.248 4.320 0.005 0.000 0.207 251 K C 2.072 178.491 176.600 -0.301 0.000 1.049 251 K CA 1.875 58.014 56.287 -0.247 0.000 0.931 251 K CB -0.006 32.355 32.500 -0.233 0.000 0.714 251 K HN -0.040 nan 8.250 nan 0.000 0.440 252 S N 0.359 115.769 115.700 -0.484 0.000 2.359 252 S HA -0.128 4.345 4.470 0.005 0.000 0.224 252 S C 1.942 176.382 174.600 -0.266 0.000 1.035 252 S CA 1.458 59.390 58.200 -0.447 0.000 1.018 252 S CB -0.285 62.432 63.200 -0.805 0.000 0.876 252 S HN 0.171 nan 8.310 nan 0.000 0.448 253 V N 2.449 122.198 119.914 -0.274 0.000 2.343 253 V HA -0.202 3.921 4.120 0.005 0.000 0.247 253 V C 2.436 178.431 176.094 -0.166 0.000 1.051 253 V CA 1.857 64.009 62.300 -0.246 0.000 1.036 253 V CB -0.622 31.101 31.823 -0.168 0.000 0.654 253 V HN 0.479 nan 8.190 nan 0.000 0.451 254 K N 0.296 120.608 120.400 -0.147 0.000 2.032 254 K HA -0.252 4.071 4.320 0.005 0.000 0.209 254 K C 2.391 178.936 176.600 -0.090 0.000 1.048 254 K CA 1.869 58.092 56.287 -0.108 0.000 0.927 254 K CB -0.202 32.232 32.500 -0.110 0.000 0.712 254 K HN 0.291 nan 8.250 nan 0.000 0.441 255 R N 0.158 120.597 120.500 -0.102 0.000 2.094 255 R HA -0.106 4.237 4.340 0.005 0.000 0.239 255 R C 2.495 178.763 176.300 -0.052 0.000 1.137 255 R CA 2.448 58.505 56.100 -0.072 0.000 0.943 255 R CB -0.212 30.044 30.300 -0.074 0.000 0.850 255 R HN 0.307 nan 8.270 nan 0.000 0.433 256 M N 0.120 119.678 119.600 -0.070 0.000 2.213 256 M HA -0.181 4.301 4.480 0.005 0.000 0.263 256 M C 2.294 178.589 176.300 -0.008 0.000 1.062 256 M CA 1.408 56.683 55.300 -0.041 0.000 1.105 256 M CB -0.206 32.327 32.600 -0.111 0.000 1.385 256 M HN 0.044 nan 8.290 nan 0.000 0.417 257 K N 0.729 121.110 120.400 -0.031 0.000 2.057 257 K HA -0.153 4.170 4.320 0.005 0.000 0.206 257 K C 1.680 178.273 176.600 -0.013 0.000 1.050 257 K CA 1.505 57.785 56.287 -0.012 0.000 0.935 257 K CB -0.010 32.470 32.500 -0.033 0.000 0.715 257 K HN 0.429 nan 8.250 nan 0.000 0.439 258 E N -0.081 120.105 120.200 -0.023 0.000 2.028 258 E HA -0.115 4.238 4.350 0.005 0.000 0.191 258 E C 1.998 178.594 176.600 -0.008 0.000 0.988 258 E CA 1.299 57.687 56.400 -0.019 0.000 0.799 258 E CB -0.009 29.675 29.700 -0.025 0.000 0.755 258 E HN 0.132 nan 8.360 nan 0.000 0.447 259 S N 0.504 116.202 115.700 -0.002 0.000 2.423 259 S HA -0.223 4.250 4.470 0.005 0.000 0.238 259 S C 1.838 176.447 174.600 0.014 0.000 1.028 259 S CA 1.378 59.583 58.200 0.008 0.000 1.000 259 S CB -0.172 63.038 63.200 0.016 0.000 0.797 259 S HN 0.087 nan 8.310 nan 0.000 0.487 260 R N 1.139 121.648 120.500 0.016 0.000 2.127 260 R HA 0.239 4.582 4.340 0.005 0.000 0.217 260 R C 1.684 177.986 176.300 0.004 0.000 1.074 260 R CA 0.931 57.041 56.100 0.017 0.000 0.991 260 R CB -0.439 29.877 30.300 0.027 0.000 0.895 260 R HN 0.385 nan 8.270 nan 0.000 0.450 261 L N 0.118 121.339 121.223 -0.003 0.000 2.554 261 L HA 0.123 4.466 4.340 0.005 0.000 0.226 261 L C 1.129 177.994 176.870 -0.007 0.000 1.137 261 L CA 0.812 55.647 54.840 -0.009 0.000 0.863 261 L CB -0.065 41.985 42.059 -0.015 0.000 0.985 261 L HN 0.224 nan 8.230 nan 0.000 0.451 262 E N -1.006 119.192 120.200 -0.004 0.000 2.413 262 E HA 0.043 4.396 4.350 0.005 0.000 0.203 262 E C -0.247 176.353 176.600 0.000 0.000 0.957 262 E CA -0.153 56.245 56.400 -0.003 0.000 0.950 262 E CB 0.553 30.251 29.700 -0.003 0.000 0.957 262 E HN 0.311 nan 8.360 nan 0.000 0.497 263 D N 1.808 122.210 120.400 0.003 0.000 2.255 263 D HA 0.084 4.727 4.640 0.005 0.000 0.249 263 D C 0.372 176.675 176.300 0.004 0.000 1.078 263 D CA 0.039 54.043 54.000 0.006 0.000 0.896 263 D CB 1.488 42.295 40.800 0.011 0.000 1.194 263 D HN -0.013 nan 8.370 nan 0.000 0.429 269 V N 5.558 125.465 119.914 -0.013 0.000 2.458 269 V HA 0.105 4.228 4.120 0.005 0.000 0.287 269 V C 0.158 176.230 176.094 -0.037 0.000 1.009 269 V CA 0.713 62.995 62.300 -0.030 0.000 1.091 269 V CB 0.305 32.109 31.823 -0.033 0.000 0.960 269 V HN 0.822 nan 8.190 nan 0.000 0.476 270 D N 3.776 124.145 120.400 -0.051 0.000 2.781 270 D HA 0.208 4.851 4.640 0.005 0.000 0.295 270 D C 0.707 176.953 176.300 -0.091 0.000 1.143 270 D CA -0.898 53.065 54.000 -0.062 0.000 1.076 270 D CB 0.454 41.231 40.800 -0.039 0.000 1.444 270 D HN 0.158 nan 8.370 nan 0.000 0.567 271 F N 0.171 119.933 119.950 -0.314 0.000 2.063 271 F HA -0.186 4.344 4.527 0.005 0.000 0.298 271 F C 1.925 177.541 175.800 -0.307 0.000 1.109 271 F CA 1.686 59.442 58.000 -0.408 0.000 1.212 271 F CB -0.319 38.337 39.000 -0.573 0.000 0.973 271 F HN 0.336 nan 8.300 nan 0.000 0.480 272 L N -0.186 120.877 121.223 -0.266 0.000 2.012 272 L HA -0.275 4.068 4.340 0.005 0.000 0.210 272 L C 2.543 179.295 176.870 -0.197 0.000 1.073 272 L CA 1.946 56.658 54.840 -0.213 0.000 0.748 272 L CB -0.584 41.525 42.059 0.083 0.000 0.891 272 L HN 0.292 nan 8.230 nan 0.000 0.431 273 Q N -0.259 119.460 119.800 -0.135 0.000 2.084 273 Q HA -0.226 4.117 4.340 0.005 0.000 0.202 273 Q C 2.000 177.913 176.000 -0.145 0.000 0.978 273 Q CA 1.708 57.446 55.803 -0.108 0.000 0.844 273 Q CB -0.365 28.330 28.738 -0.072 0.000 0.898 273 Q HN 0.343 nan 8.270 nan 0.000 0.426 274 L N -0.522 120.586 121.223 -0.193 0.000 2.079 274 L HA -0.161 4.182 4.340 0.005 0.000 0.210 274 L C 2.218 178.954 176.870 -0.223 0.000 1.081 274 L CA 1.777 56.500 54.840 -0.196 0.000 0.752 274 L CB -0.586 41.343 42.059 -0.217 0.000 0.896 274 L HN 0.366 nan 8.230 nan 0.000 0.433 275 M N -1.955 117.455 119.600 -0.317 0.000 2.193 275 M HA -0.146 4.337 4.480 0.005 0.000 0.265 275 M C 2.292 178.487 176.300 -0.175 0.000 1.071 275 M CA 1.450 56.581 55.300 -0.282 0.000 1.140 275 M CB -0.313 32.044 32.600 -0.405 0.000 1.369 275 M HN 0.150 nan 8.290 nan 0.000 0.423 276 I N 0.709 121.188 120.570 -0.153 0.000 2.163 276 I HA -0.331 3.842 4.170 0.005 0.000 0.243 276 I C 1.787 177.854 176.117 -0.083 0.000 1.085 276 I CA 1.314 62.556 61.300 -0.097 0.000 1.347 276 I CB -0.633 37.322 38.000 -0.074 0.000 1.044 276 I HN 0.272 nan 8.210 nan 0.000 0.408 277 D N 0.562 120.909 120.400 -0.088 0.000 2.149 277 D HA -0.172 4.471 4.640 0.005 0.000 0.198 277 D C 2.375 178.635 176.300 -0.067 0.000 0.990 277 D CA 1.821 55.778 54.000 -0.071 0.000 0.839 277 D CB -0.278 40.478 40.800 -0.072 0.000 0.948 277 D HN 0.391 nan 8.370 nan 0.000 0.460 278 S N 0.376 116.028 115.700 -0.081 0.000 2.368 278 S HA -0.208 4.265 4.470 0.005 0.000 0.225 278 S C 1.859 176.425 174.600 -0.056 0.000 1.030 278 S CA 0.842 59.000 58.200 -0.069 0.000 0.999 278 S CB -0.482 62.670 63.200 -0.081 0.000 0.844 278 S HN 0.290 nan 8.310 nan 0.000 0.459 279 Q N 1.251 121.016 119.800 -0.059 0.000 2.152 279 Q HA -0.033 4.310 4.340 0.005 0.000 0.206 279 Q C 0.397 176.374 176.000 -0.039 0.000 0.985 279 Q CA 1.162 56.936 55.803 -0.047 0.000 0.863 279 Q CB -0.313 28.396 28.738 -0.049 0.000 0.904 279 Q HN 0.578 nan 8.270 nan 0.000 0.422 290 L N 2.522 123.727 121.223 -0.030 0.000 2.418 290 L HA 0.500 4.843 4.340 0.005 0.000 0.274 290 L C 1.037 177.893 176.870 -0.023 0.000 1.135 290 L CA 0.978 55.801 54.840 -0.028 0.000 0.870 290 L CB 0.832 42.859 42.059 -0.053 0.000 1.154 290 L HN 0.575 nan 8.230 nan 0.000 0.462 291 S N 2.427 118.122 115.700 -0.008 0.000 2.655 291 S HA 0.192 4.665 4.470 0.005 0.000 0.265 291 S C 0.843 175.435 174.600 -0.014 0.000 1.240 291 S CA -0.395 57.799 58.200 -0.009 0.000 0.986 291 S CB 0.741 63.944 63.200 0.005 0.000 0.985 291 S HN 0.688 nan 8.310 nan 0.000 0.562 292 D N 0.659 121.044 120.400 -0.025 0.000 2.097 292 D HA -0.061 4.582 4.640 0.005 0.000 0.195 292 D C 1.853 178.132 176.300 -0.034 0.000 0.989 292 D CA 1.296 55.274 54.000 -0.038 0.000 0.827 292 D CB -0.436 40.333 40.800 -0.053 0.000 0.966 292 D HN 0.501 nan 8.370 nan 0.000 0.456 293 L N 0.588 121.789 121.223 -0.036 0.000 2.083 293 L HA -0.155 4.188 4.340 0.005 0.000 0.209 293 L C 2.332 179.272 176.870 0.116 0.000 1.083 293 L CA 1.060 55.879 54.840 -0.034 0.000 0.752 293 L CB -0.141 41.883 42.059 -0.058 0.000 0.899 293 L HN 0.018 nan 8.230 nan 0.000 0.433 294 E N -0.120 120.137 120.200 0.095 0.000 2.110 294 E HA -0.278 4.074 4.350 0.005 0.000 0.193 294 E C 2.193 178.841 176.600 0.080 0.000 0.988 294 E CA 1.160 57.624 56.400 0.106 0.000 0.804 294 E CB -0.052 29.683 29.700 0.059 0.000 0.745 294 E HN 0.404 nan 8.360 nan 0.000 0.458 295 L N 0.046 121.288 121.223 0.031 0.000 2.109 295 L HA -0.126 4.217 4.340 0.005 0.000 0.207 295 L C 2.103 179.009 176.870 0.061 0.000 1.086 295 L CA 0.693 55.528 54.840 -0.009 0.000 0.760 295 L CB 0.086 42.115 42.059 -0.050 0.000 0.910 295 L HN 0.013 nan 8.230 nan 0.000 0.437 296 V N 0.147 120.114 119.914 0.088 0.000 2.427 296 V HA -0.237 3.886 4.120 0.005 0.000 0.248 296 V C 2.802 179.046 176.094 0.251 0.000 1.051 296 V CA 1.512 63.894 62.300 0.136 0.000 1.048 296 V CB -0.845 31.015 31.823 0.062 0.000 0.666 296 V HN 0.588 nan 8.190 nan 0.000 0.456 297 A N -0.333 122.662 122.820 0.291 0.000 1.883 297 A HA -0.255 4.067 4.320 0.005 0.000 0.217 297 A C 2.175 179.880 177.584 0.202 0.000 1.186 297 A CA 1.751 53.928 52.037 0.233 0.000 0.624 297 A CB -0.442 18.671 19.000 0.188 0.000 0.822 297 A HN 0.543 nan 8.150 nan 0.000 0.444 298 Q N 0.204 120.133 119.800 0.216 0.000 2.079 298 Q HA -0.081 4.262 4.340 0.005 0.000 0.200 298 Q C 2.373 178.639 176.000 0.442 0.000 0.974 298 Q CA 1.723 57.700 55.803 0.291 0.000 0.840 298 Q CB -1.017 27.833 28.738 0.187 0.000 0.898 298 Q HN 0.630 nan 8.270 nan 0.000 0.430 299 S N 1.084 117.059 115.700 0.458 0.000 2.383 299 S HA -0.076 4.397 4.470 0.005 0.000 0.229 299 S C 2.060 176.958 174.600 0.496 0.000 1.030 299 S CA 0.870 59.458 58.200 0.646 0.000 1.002 299 S CB -0.244 63.295 63.200 0.565 0.000 0.829 299 S HN 0.298 nan 8.310 nan 0.000 0.467 300 I N 1.246 122.016 120.570 0.333 0.000 2.315 300 I HA -0.154 4.018 4.170 0.005 0.000 0.248 300 I C 1.898 178.188 176.117 0.288 0.000 1.117 300 I CA 0.814 62.265 61.300 0.251 0.000 1.404 300 I CB -0.307 37.754 38.000 0.100 0.000 1.071 300 I HN 0.256 nan 8.210 nan 0.000 0.419 301 I N 0.211 120.965 120.570 0.307 0.000 2.179 301 I HA -0.276 3.897 4.170 0.005 0.000 0.242 301 I C 2.504 178.869 176.117 0.414 0.000 1.088 301 I CA 1.882 63.389 61.300 0.344 0.000 1.357 301 I CB -1.207 37.017 38.000 0.373 0.000 1.051 301 I HN 0.118 nan 8.210 nan 0.000 0.409 302 F N 1.097 121.118 119.950 0.118 0.000 2.134 302 F HA -0.134 4.396 4.527 0.005 0.000 0.299 302 F C 2.563 178.419 175.800 0.094 0.000 1.097 302 F CA 1.100 59.077 58.000 -0.038 0.000 1.264 302 F CB -0.783 37.910 39.000 -0.512 0.000 1.001 302 F HN -0.030 nan 8.300 nan 0.000 0.479 303 I N -1.432 119.386 120.570 0.413 0.000 2.179 303 I HA -0.338 3.835 4.170 0.005 0.000 0.242 303 I C 2.417 178.755 176.117 0.368 0.000 1.088 303 I CA 1.377 62.918 61.300 0.401 0.000 1.357 303 I CB -0.555 37.717 38.000 0.455 0.000 1.051 303 I HN 0.048 nan 8.210 nan 0.000 0.409 304 F N 1.784 121.881 119.950 0.245 0.000 2.102 304 F HA -0.249 4.280 4.527 0.005 0.000 0.298 304 F C 2.492 178.411 175.800 0.199 0.000 1.105 304 F CA 1.603 59.748 58.000 0.241 0.000 1.239 304 F CB -0.378 38.734 39.000 0.187 0.000 0.991 304 F HN 0.002 nan 8.300 nan 0.000 0.474 305 A N 0.189 123.134 122.820 0.208 0.000 1.902 305 A HA -0.059 4.264 4.320 0.005 0.000 0.217 305 A C 2.464 180.033 177.584 -0.025 0.000 1.181 305 A CA 1.682 53.743 52.037 0.039 0.000 0.623 305 A CB -1.817 17.205 19.000 0.038 0.000 0.818 305 A HN 0.518 nan 8.150 nan 0.000 0.443 306 G N -2.048 106.777 108.800 0.042 0.000 2.422 306 G HA2 -0.154 3.808 3.960 0.005 0.000 0.218 306 G HA3 -0.154 3.808 3.960 0.005 0.000 0.218 306 G C 1.489 176.437 174.900 0.081 0.000 1.140 306 G CA 1.335 46.492 45.100 0.096 0.000 0.775 306 G HN 0.657 nan 8.290 nan 0.000 0.545 307 Y N 0.659 120.937 120.300 -0.037 0.000 2.222 307 Y HA 0.197 4.750 4.550 0.005 0.000 0.290 307 Y C 2.708 178.525 175.900 -0.138 0.000 1.123 307 Y CA 1.519 59.589 58.100 -0.050 0.000 1.120 307 Y CB -0.083 38.381 38.460 0.007 0.000 1.060 307 Y HN 0.158 nan 8.280 nan 0.000 0.508 308 E N 0.353 120.191 120.200 -0.604 0.000 2.006 308 E HA -0.125 4.228 4.350 0.005 0.000 0.192 308 E C 2.099 178.399 176.600 -0.500 0.000 0.993 308 E CA 2.731 58.681 56.400 -0.750 0.000 0.808 308 E CB -0.748 28.366 29.700 -0.977 0.000 0.764 308 E HN 0.533 nan 8.360 nan 0.000 0.449 309 T N -0.196 114.107 114.554 -0.418 0.000 2.684 309 T HA -0.153 4.200 4.350 0.005 0.000 0.267 309 T C 1.923 176.528 174.700 -0.158 0.000 1.036 309 T CA 1.977 63.952 62.100 -0.207 0.000 1.148 309 T CB -0.799 67.999 68.868 -0.117 0.000 0.863 309 T HN 0.218 nan 8.240 nan 0.000 0.436 310 T N 2.337 116.794 114.554 -0.162 0.000 2.737 310 T HA -0.118 4.235 4.350 0.005 0.000 0.265 310 T C 2.538 177.140 174.700 -0.164 0.000 1.038 310 T CA 1.637 63.660 62.100 -0.128 0.000 1.144 310 T CB -0.515 68.304 68.868 -0.081 0.000 0.866 310 T HN 0.637 nan 8.240 nan 0.000 0.434 311 S N 1.303 116.868 115.700 -0.224 0.000 2.402 311 S HA -0.064 4.409 4.470 0.005 0.000 0.229 311 S C 2.298 176.795 174.600 -0.172 0.000 1.021 311 S CA 1.206 59.288 58.200 -0.196 0.000 0.974 311 S CB -0.569 62.467 63.200 -0.274 0.000 0.800 311 S HN 0.312 nan 8.310 nan 0.000 0.484 312 S N 1.438 117.032 115.700 -0.177 0.000 2.356 312 S HA -0.027 4.446 4.470 0.005 0.000 0.223 312 S C 1.965 176.583 174.600 0.029 0.000 1.032 312 S CA 1.360 59.494 58.200 -0.110 0.000 1.005 312 S CB -0.605 62.586 63.200 -0.014 0.000 0.867 312 S HN 0.453 nan 8.310 nan 0.000 0.449 313 V N 2.118 122.063 119.914 0.052 0.000 2.407 313 V HA -0.139 3.983 4.120 0.005 0.000 0.248 313 V C 2.155 178.244 176.094 -0.008 0.000 1.055 313 V CA 1.376 63.734 62.300 0.097 0.000 1.049 313 V CB -0.723 31.092 31.823 -0.013 0.000 0.662 313 V HN 0.399 nan 8.190 nan 0.000 0.455 314 L N -0.265 120.858 121.223 -0.166 0.000 2.046 314 L HA -0.166 4.177 4.340 0.005 0.000 0.208 314 L C 2.643 179.387 176.870 -0.209 0.000 1.077 314 L CA 1.686 56.311 54.840 -0.358 0.000 0.747 314 L CB -0.535 41.062 42.059 -0.769 0.000 0.896 314 L HN 0.313 nan 8.230 nan 0.000 0.432 315 S N -0.546 115.087 115.700 -0.111 0.000 2.382 315 S HA -0.130 4.343 4.470 0.005 0.000 0.228 315 S C 1.757 176.244 174.600 -0.190 0.000 1.027 315 S CA 1.311 59.448 58.200 -0.105 0.000 0.991 315 S CB -0.332 62.711 63.200 -0.261 0.000 0.823 315 S HN 0.268 nan 8.310 nan 0.000 0.469 316 F N 1.294 121.158 119.950 -0.144 0.000 2.234 316 F HA 0.045 4.575 4.527 0.005 0.000 0.299 316 F C 2.020 177.797 175.800 -0.038 0.000 1.087 316 F CA 0.674 58.564 58.000 -0.182 0.000 1.340 316 F CB -0.357 38.495 39.000 -0.247 0.000 1.031 316 F HN 0.155 nan 8.300 nan 0.000 0.500 317 I N -0.777 119.862 120.570 0.114 0.000 2.202 317 I HA -0.293 3.880 4.170 0.005 0.000 0.242 317 I C 2.261 178.356 176.117 -0.037 0.000 1.091 317 I CA 0.916 62.229 61.300 0.023 0.000 1.368 317 I CB -0.326 37.644 38.000 -0.050 0.000 1.058 317 I HN 0.099 nan 8.210 nan 0.000 0.410 318 M N -0.363 119.198 119.600 -0.065 0.000 2.213 318 M HA -0.216 4.267 4.480 0.005 0.000 0.263 318 M C 2.342 178.614 176.300 -0.047 0.000 1.062 318 M CA 1.693 56.912 55.300 -0.136 0.000 1.105 318 M CB -1.391 31.096 32.600 -0.188 0.000 1.385 318 M HN 0.270 nan 8.290 nan 0.000 0.417 319 Y N 1.835 122.081 120.300 -0.090 0.000 2.114 319 Y HA -0.190 4.363 4.550 0.005 0.000 0.284 319 Y C 2.211 178.080 175.900 -0.051 0.000 1.143 319 Y CA 1.761 59.824 58.100 -0.061 0.000 1.135 319 Y CB -0.120 38.285 38.460 -0.092 0.000 0.980 319 Y HN 0.187 nan 8.280 nan 0.000 0.499 320 E N 0.537 120.694 120.200 -0.072 0.000 2.118 320 E HA -0.195 4.158 4.350 0.005 0.000 0.195 320 E C 2.300 178.745 176.600 -0.258 0.000 0.992 320 E CA 1.454 57.618 56.400 -0.393 0.000 0.804 320 E CB -0.439 28.666 29.700 -0.992 0.000 0.741 320 E HN 0.575 nan 8.360 nan 0.000 0.458 321 L N 0.123 121.265 121.223 -0.136 0.000 2.109 321 L HA -0.075 4.268 4.340 0.005 0.000 0.207 321 L C 2.460 179.341 176.870 0.018 0.000 1.086 321 L CA 0.926 55.767 54.840 0.001 0.000 0.760 321 L CB -0.424 41.634 42.059 -0.002 0.000 0.910 321 L HN 0.044 nan 8.230 nan 0.000 0.437 322 A N -0.126 122.662 122.820 -0.054 0.000 2.014 322 A HA -0.134 4.189 4.320 0.005 0.000 0.218 322 A C 2.168 179.674 177.584 -0.130 0.000 1.163 322 A CA 1.773 53.785 52.037 -0.041 0.000 0.652 322 A CB -0.629 18.352 19.000 -0.030 0.000 0.808 322 A HN 0.477 nan 8.150 nan 0.000 0.449 323 T N -4.208 110.197 114.554 -0.248 0.000 3.122 323 T HA 0.241 4.594 4.350 0.005 0.000 0.250 323 T C -0.031 174.389 174.700 -0.467 0.000 1.067 323 T CA 0.278 62.169 62.100 -0.349 0.000 0.966 323 T CB -0.420 68.135 68.868 -0.521 0.000 1.002 323 T HN 0.472 nan 8.240 nan 0.000 0.542 324 H N 0.947 119.984 119.070 -0.056 0.000 2.600 324 H HA 0.299 4.858 4.556 0.005 0.000 0.224 324 H C -2.059 173.316 175.328 0.077 0.000 1.413 324 H CA -1.596 54.485 56.048 0.056 0.000 1.401 324 H CB 1.152 31.020 29.762 0.177 0.000 1.772 324 H HN 0.038 nan 8.280 nan 0.000 0.528 325 P HA -0.259 nan 4.420 nan 0.000 0.217 325 P C 1.007 178.378 177.300 0.118 0.000 1.151 325 P CA 1.627 64.783 63.100 0.093 0.000 0.849 325 P CB 0.538 32.266 31.700 0.047 0.000 0.787 326 D N -0.029 120.448 120.400 0.128 0.000 2.178 326 D HA -0.100 4.543 4.640 0.005 0.000 0.202 326 D C 1.952 178.349 176.300 0.161 0.000 0.974 326 D CA 0.853 54.923 54.000 0.117 0.000 0.841 326 D CB -1.304 39.559 40.800 0.104 0.000 0.953 326 D HN 0.106 nan 8.370 nan 0.000 0.478 327 V N 0.784 120.848 119.914 0.250 0.000 2.323 327 V HA -0.231 3.892 4.120 0.005 0.000 0.244 327 V C 2.867 179.152 176.094 0.319 0.000 1.041 327 V CA 1.816 64.325 62.300 0.349 0.000 1.025 327 V CB -0.846 31.216 31.823 0.399 0.000 0.656 327 V HN 0.216 nan 8.190 nan 0.000 0.451 328 Q N -0.506 119.432 119.800 0.231 0.000 2.084 328 Q HA -0.266 4.077 4.340 0.005 0.000 0.202 328 Q C 2.468 178.556 176.000 0.148 0.000 0.978 328 Q CA 1.756 57.666 55.803 0.179 0.000 0.844 328 Q CB -0.179 28.647 28.738 0.146 0.000 0.898 328 Q HN 0.558 nan 8.270 nan 0.000 0.426 329 Q N 0.975 120.846 119.800 0.118 0.000 2.050 329 Q HA -0.214 4.129 4.340 0.005 0.000 0.202 329 Q C 1.920 177.948 176.000 0.047 0.000 0.980 329 Q CA 1.903 57.751 55.803 0.074 0.000 0.840 329 Q CB -0.152 28.619 28.738 0.054 0.000 0.898 329 Q HN 0.317 nan 8.270 nan 0.000 0.424 330 K N 0.125 120.545 120.400 0.032 0.000 2.097 330 K HA -0.102 4.220 4.320 0.005 0.000 0.206 330 K C 2.302 178.861 176.600 -0.068 0.000 1.049 330 K CA 0.857 57.086 56.287 -0.097 0.000 0.933 330 K CB -0.220 32.126 32.500 -0.258 0.000 0.717 330 K HN 0.251 nan 8.250 nan 0.000 0.442 331 L N 0.911 122.235 121.223 0.169 0.000 2.056 331 L HA -0.215 4.128 4.340 0.005 0.000 0.207 331 L C 2.280 179.226 176.870 0.127 0.000 1.078 331 L CA 1.383 56.393 54.840 0.284 0.000 0.749 331 L CB -0.179 42.065 42.059 0.307 0.000 0.901 331 L HN 0.343 nan 8.230 nan 0.000 0.433 332 Q N -0.363 119.493 119.800 0.093 0.000 2.124 332 Q HA -0.260 4.083 4.340 0.005 0.000 0.202 332 Q C 1.971 177.989 176.000 0.030 0.000 0.977 332 Q CA 1.842 57.681 55.803 0.061 0.000 0.850 332 Q CB -0.077 28.698 28.738 0.062 0.000 0.901 332 Q HN 0.609 nan 8.270 nan 0.000 0.429 333 E N 0.640 120.847 120.200 0.011 0.000 2.106 333 E HA -0.211 4.141 4.350 0.005 0.000 0.192 333 E C 1.917 178.509 176.600 -0.013 0.000 0.984 333 E CA 0.878 57.271 56.400 -0.012 0.000 0.806 333 E CB 0.040 29.718 29.700 -0.038 0.000 0.750 333 E HN 0.363 nan 8.360 nan 0.000 0.458 334 E N 1.053 121.247 120.200 -0.010 0.000 2.077 334 E HA -0.198 4.155 4.350 0.005 0.000 0.193 334 E C 2.086 178.696 176.600 0.016 0.000 0.989 334 E CA 0.914 57.316 56.400 0.003 0.000 0.800 334 E CB -0.044 29.678 29.700 0.037 0.000 0.746 334 E HN 0.218 nan 8.360 nan 0.000 0.452 335 I N 1.594 122.180 120.570 0.028 0.000 2.226 335 I HA -0.259 3.914 4.170 0.005 0.000 0.245 335 I C 1.938 178.061 176.117 0.009 0.000 1.100 335 I CA 1.206 62.519 61.300 0.021 0.000 1.374 335 I CB -0.319 37.697 38.000 0.026 0.000 1.057 335 I HN 0.141 nan 8.210 nan 0.000 0.413 336 D N 1.099 121.502 120.400 0.006 0.000 2.144 336 D HA -0.129 4.514 4.640 0.005 0.000 0.199 336 D C 2.248 178.547 176.300 -0.002 0.000 0.984 336 D CA 1.517 55.516 54.000 -0.001 0.000 0.834 336 D CB -0.061 40.737 40.800 -0.003 0.000 0.955 336 D HN 0.358 nan 8.370 nan 0.000 0.465 337 A N 0.680 123.498 122.820 -0.003 0.000 1.898 337 A HA -0.104 4.219 4.320 0.005 0.000 0.216 337 A C 2.523 180.106 177.584 -0.001 0.000 1.181 337 A CA 1.088 53.122 52.037 -0.005 0.000 0.620 337 A CB -0.584 18.410 19.000 -0.009 0.000 0.819 337 A HN 0.144 nan 8.150 nan 0.000 0.442 338 V N -0.627 119.288 119.914 0.002 0.000 2.488 338 V HA 0.001 4.124 4.120 0.005 0.000 0.246 338 V C 1.036 177.132 176.094 0.004 0.000 1.046 338 V CA 1.113 63.415 62.300 0.004 0.000 1.053 338 V CB -0.497 31.329 31.823 0.005 0.000 0.679 338 V HN 0.455 nan 8.190 nan 0.000 0.458 339 L N 2.709 123.935 121.223 0.003 0.000 2.581 339 L HA 0.353 4.696 4.340 0.005 0.000 0.241 339 L C -2.434 174.436 176.870 -0.000 0.000 1.265 339 L CA -1.549 53.293 54.840 0.003 0.000 0.954 339 L CB 1.005 43.066 42.059 0.005 0.000 1.269 339 L HN 0.147 nan 8.230 nan 0.000 0.475 340 P HA -0.145 nan 4.420 nan 0.000 0.264 340 P C 0.082 177.379 177.300 -0.005 0.000 1.179 340 P CA 0.370 63.468 63.100 -0.004 0.000 0.763 340 P CB 0.451 32.149 31.700 -0.003 0.000 0.806 341 N N 2.637 121.332 118.700 -0.009 0.000 2.669 341 N HA -0.191 4.552 4.740 0.005 0.000 0.266 341 N C -0.143 175.358 175.510 -0.014 0.000 1.024 341 N CA 0.956 53.998 53.050 -0.013 0.000 0.766 341 N CB -0.697 37.784 38.487 -0.010 0.000 0.898 341 N HN 0.550 nan 8.380 nan 0.000 0.548 342 K N -3.013 117.376 120.400 -0.018 0.000 3.003 342 K HA -0.248 4.075 4.320 0.005 0.000 0.257 342 K C 0.404 176.999 176.600 -0.009 0.000 0.958 342 K CA 1.046 57.321 56.287 -0.020 0.000 0.707 342 K CB -1.537 30.943 32.500 -0.034 0.000 1.279 342 K HN 0.596 nan 8.250 nan 0.000 0.479 343 A N 1.174 123.993 122.820 -0.003 0.000 2.445 343 A HA 0.305 4.628 4.320 0.005 0.000 0.242 343 A C -1.985 175.604 177.584 0.009 0.000 1.075 343 A CA -0.884 51.155 52.037 0.004 0.000 0.777 343 A CB 0.045 19.048 19.000 0.006 0.000 1.013 343 A HN -0.016 nan 8.150 nan 0.000 0.493 344 P HA 0.207 nan 4.420 nan 0.000 0.271 344 P C -2.315 175.001 177.300 0.026 0.000 1.216 344 P CA -0.728 62.386 63.100 0.023 0.000 0.771 344 P CB 0.171 31.887 31.700 0.027 0.000 0.864 345 P HA 0.121 nan 4.420 nan 0.000 0.274 345 P C -0.551 176.774 177.300 0.042 0.000 1.246 345 P CA 0.055 63.170 63.100 0.026 0.000 0.795 345 P CB 0.626 32.336 31.700 0.017 0.000 1.006 346 T N -2.668 111.914 114.554 0.046 0.000 2.887 346 T HA 0.219 4.572 4.350 0.005 0.000 0.292 346 T C 0.773 175.534 174.700 0.102 0.000 1.087 346 T CA -0.552 61.597 62.100 0.081 0.000 1.009 346 T CB 0.810 69.726 68.868 0.080 0.000 1.203 346 T HN 0.344 nan 8.240 nan 0.000 0.518 347 Y N 1.105 121.413 120.300 0.015 0.000 2.114 347 Y HA -0.192 4.360 4.550 0.004 0.000 0.282 347 Y C 1.919 177.821 175.900 0.004 0.000 1.165 347 Y CA 2.421 60.527 58.100 0.010 0.000 1.148 347 Y CB -0.406 38.065 38.460 0.019 0.000 0.972 347 Y HN 0.728 nan 8.280 nan 0.000 0.504 348 D N -0.929 119.591 120.400 0.201 0.000 2.097 348 D HA -0.158 4.485 4.640 0.005 0.000 0.197 348 D C 2.308 178.613 176.300 0.008 0.000 0.984 348 D CA 2.256 56.317 54.000 0.102 0.000 0.826 348 D CB -0.707 40.164 40.800 0.120 0.000 0.973 348 D HN 0.557 nan 8.370 nan 0.000 0.460 349 T N -1.444 113.118 114.554 0.013 0.000 2.962 349 T HA -0.047 4.305 4.350 0.005 0.000 0.270 349 T C 2.137 176.815 174.700 -0.036 0.000 1.088 349 T CA 0.517 62.614 62.100 -0.005 0.000 1.127 349 T CB -0.507 68.365 68.868 0.008 0.000 0.883 349 T HN -0.055 nan 8.240 nan 0.000 0.493 350 V N 1.702 121.574 119.914 -0.071 0.000 2.307 350 V HA -0.041 4.082 4.120 0.005 0.000 0.245 350 V C 2.656 178.673 176.094 -0.129 0.000 1.045 350 V CA 1.443 63.678 62.300 -0.109 0.000 1.024 350 V CB -0.678 31.046 31.823 -0.166 0.000 0.651 350 V HN 0.469 nan 8.190 nan 0.000 0.449 351 L N -0.386 120.737 121.223 -0.166 0.000 2.362 351 L HA -0.172 4.171 4.340 0.005 0.000 0.219 351 L C 2.529 179.355 176.870 -0.073 0.000 1.134 351 L CA 1.141 55.896 54.840 -0.143 0.000 0.807 351 L CB -0.520 41.441 42.059 -0.165 0.000 0.927 351 L HN 0.433 nan 8.230 nan 0.000 0.447 352 Q N -0.417 119.355 119.800 -0.048 0.000 2.245 352 Q HA 0.010 4.353 4.340 0.005 0.000 0.201 352 Q C 0.760 176.753 176.000 -0.011 0.000 0.955 352 Q CA 0.476 56.267 55.803 -0.020 0.000 0.870 352 Q CB 0.011 28.744 28.738 -0.008 0.000 0.945 352 Q HN 0.486 nan 8.270 nan 0.000 0.461 353 M N 1.923 121.512 119.600 -0.017 0.000 2.760 353 M HA -0.024 4.459 4.480 0.005 0.000 0.314 353 M C 0.921 177.228 176.300 0.011 0.000 1.582 353 M CA 0.429 55.731 55.300 0.004 0.000 1.484 353 M CB 0.067 32.665 32.600 -0.003 0.000 1.621 353 M HN 0.228 nan 8.290 nan 0.000 0.470 354 E N 2.540 122.762 120.200 0.036 0.000 2.047 354 E HA -0.217 4.136 4.350 0.005 0.000 0.191 354 E C 1.505 178.152 176.600 0.078 0.000 0.987 354 E CA 1.586 58.014 56.400 0.046 0.000 0.799 354 E CB 0.077 29.811 29.700 0.057 0.000 0.752 354 E HN 0.751 nan 8.360 nan 0.000 0.449 355 Y N 0.328 120.613 120.300 -0.024 0.000 2.200 355 Y HA -0.216 4.337 4.550 0.005 0.000 0.290 355 Y C 2.200 178.081 175.900 -0.031 0.000 1.137 355 Y CA 1.125 59.211 58.100 -0.023 0.000 1.163 355 Y CB -0.032 38.419 38.460 -0.015 0.000 0.988 355 Y HN 0.184 nan 8.280 nan 0.000 0.518 356 L N 0.767 121.999 121.223 0.016 0.000 2.043 356 L HA -0.261 4.082 4.340 0.005 0.000 0.212 356 L C 1.796 178.585 176.870 -0.134 0.000 1.075 356 L CA 2.577 57.378 54.840 -0.066 0.000 0.752 356 L CB -1.021 41.021 42.059 -0.027 0.000 0.891 356 L HN 0.340 nan 8.230 nan 0.000 0.432 357 D N -1.450 118.882 120.400 -0.112 0.000 2.144 357 D HA -0.217 4.426 4.640 0.005 0.000 0.200 357 D C 2.116 178.290 176.300 -0.211 0.000 0.978 357 D CA 1.463 55.380 54.000 -0.138 0.000 0.833 357 D CB -0.003 40.738 40.800 -0.097 0.000 0.961 357 D HN 0.419 nan 8.370 nan 0.000 0.470 358 M N -0.624 118.846 119.600 -0.216 0.000 2.175 358 M HA -0.097 4.386 4.480 0.005 0.000 0.264 358 M C 2.101 178.181 176.300 -0.367 0.000 1.063 358 M CA 0.673 55.819 55.300 -0.257 0.000 1.119 358 M CB 0.074 32.558 32.600 -0.193 0.000 1.377 358 M HN -0.017 nan 8.290 nan 0.000 0.415 359 V N -0.452 119.221 119.914 -0.401 0.000 2.358 359 V HA -0.177 3.945 4.120 0.005 0.000 0.246 359 V C 2.305 178.321 176.094 -0.131 0.000 1.047 359 V CA 1.335 63.465 62.300 -0.283 0.000 1.035 359 V CB -0.438 31.238 31.823 -0.245 0.000 0.658 359 V HN 0.258 nan 8.190 nan 0.000 0.452 360 V N 0.738 120.554 119.914 -0.165 0.000 2.261 360 V HA -0.242 3.881 4.120 0.005 0.000 0.246 360 V C 2.348 178.340 176.094 -0.170 0.000 1.047 360 V CA 2.254 64.480 62.300 -0.122 0.000 1.015 360 V CB -0.889 30.864 31.823 -0.116 0.000 0.642 360 V HN 0.553 nan 8.190 nan 0.000 0.446 361 N N 0.169 118.660 118.700 -0.348 0.000 2.104 361 N HA -0.200 4.543 4.740 0.005 0.000 0.190 361 N C 1.879 177.024 175.510 -0.608 0.000 1.024 361 N CA 1.659 54.350 53.050 -0.598 0.000 0.853 361 N CB -0.411 37.282 38.487 -1.324 0.000 1.008 361 N HN 0.604 nan 8.380 nan 0.000 0.424 362 E N 0.380 120.297 120.200 -0.472 0.000 2.106 362 E HA -0.060 4.293 4.350 0.005 0.000 0.192 362 E C 1.558 178.168 176.600 0.016 0.000 0.984 362 E CA 1.388 57.703 56.400 -0.141 0.000 0.806 362 E CB -0.442 29.098 29.700 -0.268 0.000 0.750 362 E HN 0.252 nan 8.360 nan 0.000 0.458 363 T N 0.749 115.390 114.554 0.144 0.000 2.788 363 T HA -0.077 4.276 4.350 0.005 0.000 0.268 363 T C 1.753 176.484 174.700 0.051 0.000 1.044 363 T CA 1.187 63.408 62.100 0.202 0.000 1.139 363 T CB -0.222 68.763 68.868 0.194 0.000 0.867 363 T HN 0.138 nan 8.240 nan 0.000 0.454 364 L N 0.465 121.685 121.223 -0.006 0.000 2.275 364 L HA 0.013 4.356 4.340 0.005 0.000 0.215 364 L C 2.802 179.692 176.870 0.034 0.000 1.119 364 L CA 0.876 55.699 54.840 -0.029 0.000 0.790 364 L CB -0.360 41.652 42.059 -0.080 0.000 0.919 364 L HN 0.172 nan 8.230 nan 0.000 0.443 365 R N 0.498 120.999 120.500 0.002 0.000 2.062 365 R HA -0.121 4.222 4.340 0.005 0.000 0.229 365 R C 2.241 178.408 176.300 -0.222 0.000 1.128 365 R CA 1.226 57.246 56.100 -0.134 0.000 0.960 365 R CB -0.073 29.950 30.300 -0.462 0.000 0.855 365 R HN 0.300 nan 8.270 nan 0.000 0.432 366 L N -0.531 120.481 121.223 -0.352 0.000 2.179 366 L HA 0.014 4.356 4.340 0.005 0.000 0.208 366 L C 0.369 176.718 176.870 -0.869 0.000 1.096 366 L CA 0.824 55.267 54.840 -0.661 0.000 0.779 366 L CB 0.160 41.777 42.059 -0.737 0.000 0.922 366 L HN 0.094 nan 8.230 nan 0.000 0.443 367 F N 0.626 120.418 119.950 -0.264 0.000 2.531 367 F HA 0.303 4.833 4.527 0.005 0.000 0.333 367 F C -2.220 173.363 175.800 -0.362 0.000 1.292 367 F CA -2.117 55.607 58.000 -0.461 0.000 1.184 367 F CB 0.720 39.095 39.000 -1.042 0.000 1.426 367 F HN -0.166 nan 8.300 nan 0.000 0.559 368 P HA 0.119 nan 4.420 nan 0.000 0.282 368 P C 0.902 178.142 177.300 -0.100 0.000 1.262 368 P CA -0.169 62.881 63.100 -0.082 0.000 0.773 368 P CB 1.485 33.135 31.700 -0.084 0.000 0.879 369 I N 1.769 122.255 120.570 -0.141 0.000 2.493 369 I HA 0.023 4.196 4.170 0.005 0.000 0.254 369 I C 1.093 177.165 176.117 -0.076 0.000 1.160 369 I CA 0.897 62.140 61.300 -0.096 0.000 1.445 369 I CB -0.645 37.294 38.000 -0.102 0.000 1.086 369 I HN 0.180 nan 8.210 nan 0.000 0.433 370 A N 1.152 123.902 122.820 -0.116 0.000 2.798 370 A HA 0.523 4.846 4.320 0.005 0.000 0.316 370 A C 1.177 178.714 177.584 -0.079 0.000 1.506 370 A CA -0.455 51.524 52.037 -0.097 0.000 1.162 370 A CB -0.383 18.538 19.000 -0.130 0.000 1.138 370 A HN 0.461 nan 8.150 nan 0.000 0.532 371 M N 0.536 120.137 119.600 0.002 0.000 2.319 371 M HA 0.013 4.496 4.480 0.005 0.000 0.265 371 M C 0.856 177.203 176.300 0.079 0.000 1.068 371 M CA 1.407 56.752 55.300 0.077 0.000 1.118 371 M CB -0.017 32.673 32.600 0.151 0.000 1.395 371 M HN 0.584 nan 8.290 nan 0.000 0.435 372 R N -0.330 120.185 120.500 0.024 0.000 2.707 372 R HA 0.692 5.035 4.340 0.005 0.000 0.272 372 R C -1.587 174.670 176.300 -0.071 0.000 1.011 372 R CA -0.635 55.449 56.100 -0.027 0.000 0.893 372 R CB 2.347 32.612 30.300 -0.058 0.000 1.233 372 R HN 0.057 nan 8.270 nan 0.000 0.464 373 L N 1.365 122.540 121.223 -0.081 0.000 2.346 373 L HA 0.585 4.928 4.340 0.005 0.000 0.274 373 L C -0.470 176.345 176.870 -0.091 0.000 1.007 373 L CA -0.615 54.175 54.840 -0.084 0.000 0.818 373 L CB 2.196 44.207 42.059 -0.080 0.000 1.284 373 L HN 0.560 nan 8.230 nan 0.000 0.424 374 E N 2.571 122.720 120.200 -0.084 0.000 2.356 374 E HA 0.595 4.948 4.350 0.005 0.000 0.275 374 E C -1.434 175.131 176.600 -0.060 0.000 0.904 374 E CA -1.065 55.288 56.400 -0.077 0.000 0.757 374 E CB 2.839 32.502 29.700 -0.062 0.000 1.232 374 E HN 0.327 nan 8.360 nan 0.000 0.442 375 R N 0.946 121.427 120.500 -0.033 0.000 2.604 375 R HA 0.398 4.740 4.340 0.005 0.000 0.281 375 R C -1.107 175.264 176.300 0.119 0.000 1.020 375 R CA -0.868 55.256 56.100 0.040 0.000 0.899 375 R CB 1.821 32.176 30.300 0.092 0.000 1.205 375 R HN 0.284 nan 8.270 nan 0.000 0.450 376 V N 1.795 121.760 119.914 0.084 0.000 2.498 376 V HA 0.095 4.218 4.120 0.005 0.000 0.279 376 V C 0.561 176.675 176.094 0.034 0.000 1.048 376 V CA -0.661 61.672 62.300 0.054 0.000 0.967 376 V CB 1.437 33.262 31.823 0.003 0.000 0.988 376 V HN 0.822 nan 8.190 nan 0.000 0.473 377 C N 7.407 126.705 119.300 -0.002 0.000 2.416 377 C HA 0.241 4.704 4.460 0.005 0.000 0.355 377 C C 1.617 176.461 174.990 -0.243 0.000 1.211 377 C CA -0.854 58.004 59.018 -0.267 0.000 1.699 377 C CB -1.074 26.584 27.740 -0.136 0.000 2.310 377 C HN 1.032 nan 8.230 nan 0.000 0.539 378 K N 4.507 124.730 120.400 -0.295 0.000 2.476 378 K HA 0.147 4.470 4.320 0.005 0.000 0.196 378 K C -0.011 176.493 176.600 -0.160 0.000 1.025 378 K CA 0.014 56.196 56.287 -0.175 0.000 1.138 378 K CB -0.137 32.287 32.500 -0.127 0.000 0.860 378 K HN 0.828 nan 8.250 nan 0.000 0.515 379 K N -0.059 120.216 120.400 -0.208 0.000 2.653 379 K HA 0.120 4.443 4.320 0.005 0.000 0.274 379 K C -2.001 174.490 176.600 -0.181 0.000 0.974 379 K CA -0.852 55.345 56.287 -0.150 0.000 0.868 379 K CB 0.473 32.904 32.500 -0.115 0.000 1.408 379 K HN -0.100 nan 8.250 nan 0.000 0.397 380 D N 2.062 122.396 120.400 -0.111 0.000 2.493 380 D HA 0.195 4.838 4.640 0.005 0.000 0.240 380 D C -0.253 175.962 176.300 -0.142 0.000 1.142 380 D CA 0.123 54.045 54.000 -0.129 0.000 0.872 380 D CB 1.553 42.400 40.800 0.078 0.000 1.173 380 D HN 0.359 nan 8.370 nan 0.000 0.467 381 V N 1.011 120.743 119.914 -0.303 0.000 3.225 381 V HA 0.268 4.391 4.120 0.005 0.000 0.293 381 V C -1.621 174.374 176.094 -0.165 0.000 1.405 381 V CA -0.810 61.402 62.300 -0.147 0.000 1.038 381 V CB 2.539 34.297 31.823 -0.107 0.000 1.123 381 V HN 0.643 nan 8.190 nan 0.000 0.447 382 E N 4.410 124.628 120.200 0.031 0.000 2.195 382 E HA 0.773 5.126 4.350 0.005 0.000 0.271 382 E C -1.225 175.416 176.600 0.068 0.000 0.923 382 E CA -0.830 55.621 56.400 0.086 0.000 0.790 382 E CB 1.932 31.742 29.700 0.183 0.000 1.155 382 E HN 0.786 nan 8.360 nan 0.000 0.402 383 I N 1.345 121.950 120.570 0.058 0.000 2.586 383 I HA 0.435 4.608 4.170 0.005 0.000 0.288 383 I C -0.650 175.482 176.117 0.025 0.000 1.147 383 I CA -1.026 60.299 61.300 0.042 0.000 1.047 383 I CB 1.827 39.848 38.000 0.035 0.000 1.244 383 I HN 0.573 nan 8.210 nan 0.000 0.429 384 N N 4.310 123.022 118.700 0.021 0.000 2.725 384 N HA -0.211 4.532 4.740 0.005 0.000 0.249 384 N C 1.019 176.547 175.510 0.031 0.000 1.103 384 N CA 1.602 54.661 53.050 0.016 0.000 0.707 384 N CB -0.907 37.578 38.487 -0.004 0.000 1.043 384 N HN 1.477 nan 8.380 nan 0.000 0.553 385 G N -0.600 108.229 108.800 0.048 0.000 2.195 385 G HA2 -0.337 3.626 3.960 0.005 0.000 0.246 385 G HA3 -0.337 3.626 3.960 0.005 0.000 0.246 385 G C -0.002 174.947 174.900 0.082 0.000 0.984 385 G CA 0.523 45.659 45.100 0.060 0.000 0.633 385 G HN 0.495 nan 8.290 nan 0.000 0.525 386 M N 0.925 120.574 119.600 0.081 0.000 2.268 386 M HA 0.746 5.229 4.480 0.005 0.000 0.344 386 M C -0.446 175.939 176.300 0.141 0.000 1.106 386 M CA -1.253 54.111 55.300 0.106 0.000 1.010 386 M CB 0.957 33.595 32.600 0.063 0.000 1.649 386 M HN 0.186 nan 8.290 nan 0.000 0.443 387 F N 6.269 126.247 119.950 0.047 0.000 2.384 387 F HA 0.643 5.173 4.527 0.004 0.000 0.338 387 F C -1.300 174.536 175.800 0.061 0.000 1.103 387 F CA -0.377 57.652 58.000 0.049 0.000 1.157 387 F CB 0.666 39.689 39.000 0.038 0.000 1.167 387 F HN 0.477 nan 8.300 nan 0.000 0.529 388 I N 7.246 127.277 120.570 -0.899 0.000 2.478 388 I HA 0.317 4.490 4.170 0.005 0.000 0.287 388 I C -2.523 173.067 176.117 -0.879 0.000 1.042 388 I CA -2.183 58.767 61.300 -0.582 0.000 1.067 388 I CB 1.969 39.857 38.000 -0.188 0.000 1.233 388 I HN 0.434 nan 8.210 nan 0.000 0.431 389 P HA 0.128 nan 4.420 nan 0.000 0.274 389 P C -0.638 176.564 177.300 -0.164 0.000 1.231 389 P CA -0.581 62.384 63.100 -0.225 0.000 0.790 389 P CB 0.696 32.419 31.700 0.037 0.000 0.951 390 K N 1.276 121.611 120.400 -0.108 0.000 2.397 390 K HA 0.195 4.518 4.320 0.005 0.000 0.265 390 K C 1.236 177.796 176.600 -0.067 0.000 0.982 390 K CA 0.933 57.161 56.287 -0.098 0.000 0.931 390 K CB -0.621 31.841 32.500 -0.062 0.000 0.943 390 K HN 0.731 nan 8.250 nan 0.000 0.501 391 G N 0.976 109.737 108.800 -0.064 0.000 2.284 391 G HA2 -0.265 3.698 3.960 0.005 0.000 0.261 391 G HA3 -0.265 3.698 3.960 0.005 0.000 0.261 391 G C 0.068 174.950 174.900 -0.029 0.000 0.997 391 G CA 0.281 45.358 45.100 -0.037 0.000 0.621 391 G HN 0.524 nan 8.290 nan 0.000 0.534 392 V N 1.146 121.037 119.914 -0.038 0.000 2.715 392 V HA 0.395 4.518 4.120 0.005 0.000 0.299 392 V C 1.078 177.173 176.094 0.002 0.000 1.054 392 V CA -0.196 62.090 62.300 -0.023 0.000 1.077 392 V CB 1.753 33.564 31.823 -0.020 0.000 0.972 392 V HN 0.257 nan 8.190 nan 0.000 0.484 393 V N 5.923 125.829 119.914 -0.013 0.000 2.406 393 V HA 0.236 4.359 4.120 0.005 0.000 0.272 393 V C 0.084 176.150 176.094 -0.047 0.000 1.043 393 V CA -0.311 61.978 62.300 -0.018 0.000 0.915 393 V CB 1.587 33.384 31.823 -0.043 0.000 0.988 393 V HN 0.605 nan 8.190 nan 0.000 0.466 394 V N 6.835 126.738 119.914 -0.020 0.000 2.432 394 V HA 0.429 4.551 4.120 0.005 0.000 0.275 394 V C 0.189 176.194 176.094 -0.149 0.000 1.043 394 V CA -0.274 61.962 62.300 -0.107 0.000 0.925 394 V CB 1.401 33.127 31.823 -0.162 0.000 0.985 394 V HN 0.795 nan 8.190 nan 0.000 0.466 395 M N 6.538 126.024 119.600 -0.190 0.000 2.393 395 M HA 0.598 5.081 4.480 0.005 0.000 0.316 395 M C -1.401 174.783 176.300 -0.194 0.000 1.087 395 M CA -0.567 54.638 55.300 -0.160 0.000 0.937 395 M CB 1.814 34.353 32.600 -0.102 0.000 1.668 395 M HN 0.502 nan 8.290 nan 0.000 0.438 396 I N 7.470 127.952 120.570 -0.147 0.000 2.359 396 I HA 0.303 4.476 4.170 0.005 0.000 0.284 396 I C -1.854 174.208 176.117 -0.092 0.000 1.018 396 I CA -1.588 59.630 61.300 -0.137 0.000 1.173 396 I CB 1.704 39.636 38.000 -0.112 0.000 1.326 396 I HN 0.406 nan 8.210 nan 0.000 0.462 397 P HA 0.102 nan 4.420 nan 0.000 0.241 397 P C 0.539 177.827 177.300 -0.020 0.000 1.760 397 P CA 0.072 63.176 63.100 0.008 0.000 1.081 397 P CB 0.525 32.281 31.700 0.092 0.000 1.975 398 S N 1.189 116.836 115.700 -0.089 0.000 2.368 398 S HA -0.244 4.229 4.470 0.005 0.000 0.226 398 S C 1.559 175.916 174.600 -0.406 0.000 1.044 398 S CA 1.322 59.358 58.200 -0.274 0.000 1.062 398 S CB -1.284 61.707 63.200 -0.348 0.000 0.931 398 S HN 0.413 nan 8.310 nan 0.000 0.440 399 Y N 2.163 122.272 120.300 -0.318 0.000 2.151 399 Y HA -0.223 4.330 4.550 0.005 0.000 0.284 399 Y C 2.382 178.208 175.900 -0.122 0.000 1.166 399 Y CA 1.179 59.132 58.100 -0.245 0.000 1.163 399 Y CB -0.695 37.673 38.460 -0.152 0.000 0.974 399 Y HN 0.225 nan 8.280 nan 0.000 0.511 400 A N -0.041 122.868 122.820 0.149 0.000 1.872 400 A HA -0.096 4.226 4.320 0.005 0.000 0.214 400 A C 2.260 179.905 177.584 0.102 0.000 1.187 400 A CA 1.532 53.653 52.037 0.139 0.000 0.614 400 A CB -1.055 18.042 19.000 0.161 0.000 0.826 400 A HN 0.519 nan 8.150 nan 0.000 0.442 401 L N -1.136 120.135 121.223 0.081 0.000 2.131 401 L HA -0.213 4.129 4.340 0.005 0.000 0.210 401 L C 2.397 179.514 176.870 0.411 0.000 1.092 401 L CA 1.374 56.341 54.840 0.212 0.000 0.759 401 L CB -0.724 41.424 42.059 0.149 0.000 0.903 401 L HN 0.555 nan 8.230 nan 0.000 0.435 402 H N -0.555 118.528 119.070 0.021 0.000 2.495 402 H HA -0.015 4.543 4.556 0.005 0.000 0.287 402 H C 1.449 176.410 175.328 -0.611 0.000 1.033 402 H CA 0.385 56.281 56.048 -0.255 0.000 1.307 402 H CB 0.330 29.880 29.762 -0.352 0.000 1.401 402 H HN 0.250 nan 8.280 nan 0.000 0.555 403 R N 0.772 121.167 120.500 -0.176 0.000 2.546 403 R HA 0.024 4.366 4.340 0.005 0.000 0.320 403 R C -0.365 175.997 176.300 0.103 0.000 1.021 403 R CA -0.228 55.767 56.100 -0.175 0.000 1.088 403 R CB 0.591 30.746 30.300 -0.242 0.000 1.278 403 R HN 0.096 nan 8.270 nan 0.000 0.557 404 D N 1.759 122.365 120.400 0.342 0.000 2.346 404 D HA 0.034 4.676 4.640 0.005 0.000 0.260 404 D C -1.933 174.588 176.300 0.370 0.000 1.252 404 D CA -2.175 52.078 54.000 0.423 0.000 0.895 404 D CB 1.316 42.468 40.800 0.588 0.000 1.097 404 D HN -0.080 nan 8.370 nan 0.000 0.489 405 P HA -0.002 nan 4.420 nan 0.000 0.299 405 P C 0.068 177.376 177.300 0.013 0.000 1.515 405 P CA 0.659 63.818 63.100 0.097 0.000 0.770 405 P CB 0.058 31.779 31.700 0.035 0.000 1.614 406 K N -2.528 117.861 120.400 -0.019 0.000 2.443 406 K HA 0.140 4.463 4.320 0.005 0.000 0.200 406 K C 0.936 177.302 176.600 -0.391 0.000 1.278 406 K CA 0.586 56.721 56.287 -0.253 0.000 0.925 406 K CB 0.139 32.376 32.500 -0.437 0.000 1.225 406 K HN 0.184 nan 8.250 nan 0.000 0.514 407 Y N -0.622 119.592 120.300 -0.143 0.000 2.478 407 Y HA 0.121 4.674 4.550 0.004 0.000 0.261 407 Y C -0.195 175.253 175.900 -0.753 0.000 1.127 407 Y CA -0.330 57.461 58.100 -0.516 0.000 1.288 407 Y CB 0.538 38.563 38.460 -0.724 0.000 1.084 407 Y HN 0.002 nan 8.280 nan 0.000 0.530 408 W N 0.312 121.638 121.300 0.043 0.000 2.830 408 W HA 0.431 5.095 4.660 0.006 0.000 0.335 408 W C -0.593 175.894 176.519 -0.054 0.000 1.043 408 W CA -1.518 55.804 57.345 -0.038 0.000 1.239 408 W CB 0.555 29.980 29.460 -0.058 0.000 1.378 408 W HN -0.306 nan 8.180 nan 0.000 0.456 409 T N -1.035 113.593 114.554 0.122 0.000 2.832 409 T HA 0.317 4.670 4.350 0.005 0.000 0.296 409 T C 0.286 175.022 174.700 0.060 0.000 0.968 409 T CA -0.287 61.846 62.100 0.054 0.000 1.107 409 T CB 1.017 69.889 68.868 0.007 0.000 0.916 409 T HN 0.641 nan 8.240 nan 0.000 0.517 410 E N 2.052 122.275 120.200 0.038 0.000 2.230 410 E HA -0.135 4.218 4.350 0.005 0.000 0.206 410 E C -1.606 175.002 176.600 0.014 0.000 1.309 410 E CA 0.280 56.693 56.400 0.022 0.000 0.697 410 E CB -0.709 28.999 29.700 0.014 0.000 1.146 410 E HN 0.700 nan 8.360 nan 0.000 0.363 411 P HA -0.218 nan 4.420 nan 0.000 0.218 411 P C 0.638 177.861 177.300 -0.129 0.000 1.148 411 P CA 1.422 64.495 63.100 -0.045 0.000 0.822 411 P CB 0.191 31.892 31.700 0.001 0.000 0.784 412 E N -0.738 119.419 120.200 -0.072 0.000 2.502 412 E HA 0.026 4.379 4.350 0.005 0.000 0.194 412 E C 0.498 177.081 176.600 -0.029 0.000 1.062 412 E CA 0.251 56.607 56.400 -0.072 0.000 0.867 412 E CB 0.008 29.691 29.700 -0.028 0.000 0.888 412 E HN 0.237 nan 8.360 nan 0.000 0.510 413 K N 1.027 121.418 120.400 -0.014 0.000 2.172 413 K HA 0.169 4.492 4.320 0.005 0.000 0.276 413 K C -0.597 176.021 176.600 0.031 0.000 1.013 413 K CA -0.701 55.613 56.287 0.045 0.000 0.913 413 K CB 0.804 33.329 32.500 0.042 0.000 1.055 413 K HN -0.046 nan 8.250 nan 0.000 0.461 414 F N 4.820 124.717 119.950 -0.088 0.000 2.439 414 F HA 0.213 4.743 4.527 0.005 0.000 0.356 414 F C -0.523 175.168 175.800 -0.181 0.000 1.161 414 F CA -0.526 57.347 58.000 -0.211 0.000 1.151 414 F CB -0.105 38.632 39.000 -0.438 0.000 1.222 414 F HN 0.236 nan 8.300 nan 0.000 0.558 415 L N 9.282 130.221 121.223 -0.474 0.000 2.454 415 L HA 0.292 4.635 4.340 0.005 0.000 0.258 415 L C -1.931 174.690 176.870 -0.414 0.000 1.025 415 L CA -1.664 52.952 54.840 -0.373 0.000 0.901 415 L CB 1.453 43.415 42.059 -0.161 0.000 1.210 415 L HN 0.341 nan 8.230 nan 0.000 0.457 416 P HA -0.187 nan 4.420 nan 0.000 0.218 416 P C 1.171 178.398 177.300 -0.121 0.000 1.146 416 P CA 1.080 63.944 63.100 -0.394 0.000 0.813 416 P CB 0.333 31.702 31.700 -0.551 0.000 0.778 417 E N -0.297 119.859 120.200 -0.073 0.000 2.267 417 E HA -0.206 4.147 4.350 0.005 0.000 0.197 417 E C 1.966 178.532 176.600 -0.056 0.000 0.998 417 E CA 0.816 57.209 56.400 -0.013 0.000 0.830 417 E CB -0.555 29.141 29.700 -0.007 0.000 0.751 417 E HN 0.466 nan 8.360 nan 0.000 0.491 418 R N -0.109 120.317 120.500 -0.124 0.000 2.241 418 R HA -0.080 4.263 4.340 0.005 0.000 0.224 418 R C 1.109 177.190 176.300 -0.366 0.000 1.101 418 R CA 0.929 56.888 56.100 -0.235 0.000 0.995 418 R CB -0.340 29.795 30.300 -0.275 0.000 0.870 418 R HN 0.073 nan 8.270 nan 0.000 0.463 419 F N 1.870 121.753 119.950 -0.111 0.000 2.664 419 F HA 0.184 4.714 4.527 0.005 0.000 0.303 419 F C 0.876 176.634 175.800 -0.070 0.000 1.092 419 F CA -0.231 57.704 58.000 -0.108 0.000 1.305 419 F CB 0.441 39.348 39.000 -0.155 0.000 1.054 419 F HN 0.023 nan 8.300 nan 0.000 0.565 420 S N -0.772 114.969 115.700 0.069 0.000 2.593 420 S HA 0.111 4.583 4.470 0.005 0.000 0.269 420 S C 1.433 176.052 174.600 0.033 0.000 1.334 420 S CA -0.676 57.559 58.200 0.059 0.000 1.015 420 S CB 1.256 64.484 63.200 0.046 0.000 0.912 420 S HN 0.050 nan 8.310 nan 0.000 0.541 421 K N 1.438 121.858 120.400 0.033 0.000 2.107 421 K HA -0.186 4.137 4.320 0.005 0.000 0.211 421 K C 2.012 178.613 176.600 0.001 0.000 1.049 421 K CA 2.105 58.403 56.287 0.019 0.000 0.927 421 K CB -0.477 32.033 32.500 0.016 0.000 0.714 421 K HN 0.800 nan 8.250 nan 0.000 0.452 422 K N 0.326 120.723 120.400 -0.005 0.000 1.978 422 K HA -0.146 4.177 4.320 0.005 0.000 0.214 422 K C 1.157 177.735 176.600 -0.037 0.000 1.049 422 K CA 2.043 58.318 56.287 -0.019 0.000 0.939 422 K CB -0.102 32.387 32.500 -0.018 0.000 0.721 422 K HN 0.177 nan 8.250 nan 0.000 0.441 423 N N 0.695 119.363 118.700 -0.053 0.000 2.422 423 N HA -0.067 4.676 4.740 0.005 0.000 0.181 423 N C 1.103 176.543 175.510 -0.117 0.000 1.080 423 N CA 0.464 53.459 53.050 -0.093 0.000 0.893 423 N CB -0.003 38.413 38.487 -0.118 0.000 0.973 423 N HN 0.259 nan 8.380 nan 0.000 0.456 424 K N 1.596 121.953 120.400 -0.073 0.000 2.015 424 K HA -0.221 4.101 4.320 0.005 0.000 0.216 424 K C 1.187 177.750 176.600 -0.061 0.000 1.052 424 K CA 2.053 58.310 56.287 -0.050 0.000 0.937 424 K CB -0.206 32.306 32.500 0.019 0.000 0.719 424 K HN 0.291 nan 8.250 nan 0.000 0.446 425 D N -0.354 120.020 120.400 -0.043 0.000 2.403 425 D HA -0.170 4.473 4.640 0.005 0.000 0.227 425 D C 0.401 176.661 176.300 -0.066 0.000 0.995 425 D CA 0.939 54.916 54.000 -0.038 0.000 0.928 425 D CB -0.549 40.237 40.800 -0.023 0.000 0.887 425 D HN 0.363 nan 8.370 nan 0.000 0.529 426 N N -0.423 118.212 118.700 -0.108 0.000 2.314 426 N HA 0.177 4.920 4.740 0.005 0.000 0.200 426 N C -0.205 175.178 175.510 -0.213 0.000 1.135 426 N CA -0.254 52.715 53.050 -0.136 0.000 0.835 426 N CB 0.578 38.980 38.487 -0.142 0.000 0.989 426 N HN 0.206 nan 8.380 nan 0.000 0.478 427 I N 0.354 120.794 120.570 -0.217 0.000 2.339 427 I HA 0.094 4.267 4.170 0.005 0.000 0.290 427 I C -0.113 175.907 176.117 -0.161 0.000 0.994 427 I CA -0.778 60.340 61.300 -0.302 0.000 1.191 427 I CB 1.292 39.108 38.000 -0.306 0.000 1.343 427 I HN -0.043 nan 8.210 nan 0.000 0.458 428 D N 9.345 129.626 120.400 -0.198 0.000 2.417 428 D HA 0.060 4.703 4.640 0.005 0.000 0.250 428 D C -1.378 174.896 176.300 -0.043 0.000 1.166 428 D CA -1.464 52.475 54.000 -0.102 0.000 0.881 428 D CB 1.628 42.323 40.800 -0.176 0.000 1.164 428 D HN 0.316 nan 8.370 nan 0.000 0.467 429 P HA -0.135 nan 4.420 nan 0.000 0.228 429 P C 0.318 177.349 177.300 -0.448 0.000 1.151 429 P CA 0.966 63.950 63.100 -0.193 0.000 0.770 429 P CB 0.025 31.583 31.700 -0.238 0.000 0.786 430 Y N -1.800 118.495 120.300 -0.008 0.000 2.557 430 Y HA 0.212 4.765 4.550 0.004 0.000 0.247 430 Y C 2.133 178.010 175.900 -0.038 0.000 1.164 430 Y CA -0.320 57.767 58.100 -0.022 0.000 1.218 430 Y CB 0.321 38.758 38.460 -0.038 0.000 1.210 430 Y HN -0.186 nan 8.280 nan 0.000 0.529 431 I N -1.322 119.266 120.570 0.031 0.000 3.172 431 I HA -0.065 4.108 4.170 0.005 0.000 0.278 431 I C -0.092 176.180 176.117 0.259 0.000 1.174 431 I CA 0.703 62.005 61.300 0.003 0.000 1.445 431 I CB -0.234 37.555 38.000 -0.352 0.000 1.175 431 I HN 0.069 nan 8.210 nan 0.000 0.447 432 Y N 2.844 123.203 120.300 0.100 0.000 2.587 432 Y HA 0.333 4.886 4.550 0.004 0.000 0.328 432 Y C -0.133 175.824 175.900 0.094 0.000 0.980 432 Y CA -0.491 57.689 58.100 0.134 0.000 1.272 432 Y CB 0.619 39.178 38.460 0.164 0.000 1.094 432 Y HN 0.039 nan 8.280 nan 0.000 0.503 433 T N 4.198 118.646 114.554 -0.175 0.000 3.418 433 T HA 0.228 4.581 4.350 0.005 0.000 0.315 433 T C -2.243 172.300 174.700 -0.261 0.000 1.447 433 T CA -1.573 60.385 62.100 -0.237 0.000 1.641 433 T CB 0.894 69.699 68.868 -0.104 0.000 0.904 433 T HN 0.480 nan 8.240 nan 0.000 0.640 434 P HA 0.023 nan 4.420 nan 0.000 0.225 434 P C 0.239 177.178 177.300 -0.601 0.000 1.148 434 P CA 0.551 63.350 63.100 -0.502 0.000 0.779 434 P CB -0.130 31.170 31.700 -0.665 0.000 0.780 435 F N -0.542 119.303 119.950 -0.175 0.000 2.683 435 F HA 0.436 4.966 4.527 0.005 0.000 0.306 435 F C 1.639 177.390 175.800 -0.082 0.000 1.102 435 F CA 0.440 58.373 58.000 -0.110 0.000 1.244 435 F CB 0.222 39.158 39.000 -0.106 0.000 1.029 435 F HN 0.029 nan 8.300 nan 0.000 0.545 436 G N 0.711 109.518 108.800 0.012 0.000 2.693 436 G HA2 0.016 3.979 3.960 0.005 0.000 0.226 436 G HA3 0.016 3.979 3.960 0.005 0.000 0.226 436 G C -0.380 174.532 174.900 0.020 0.000 1.354 436 G CA -0.202 44.902 45.100 0.007 0.000 0.873 436 G HN 0.512 nan 8.290 nan 0.000 0.562 437 S N -1.676 114.042 115.700 0.031 0.000 2.587 437 S HA 0.838 5.311 4.470 0.005 0.000 0.269 437 S C 0.441 175.086 174.600 0.076 0.000 1.154 437 S CA 1.253 59.481 58.200 0.047 0.000 0.824 437 S CB 0.999 64.221 63.200 0.037 0.000 1.118 437 S HN 3.101 nan 8.310 nan 0.000 0.462 438 G N 2.748 111.608 108.800 0.100 0.000 2.725 438 G HA2 -0.120 3.843 3.960 0.005 0.000 0.220 438 G HA3 -0.120 3.843 3.960 0.005 0.000 0.220 438 G C -2.383 172.578 174.900 0.101 0.000 1.357 438 G CA -0.123 45.034 45.100 0.095 0.000 0.866 438 G HN 0.611 nan 8.290 nan 0.000 0.548 439 P HA -0.049 nan 4.420 nan 0.000 0.218 439 P C 1.636 179.137 177.300 0.334 0.000 1.146 439 P CA 1.212 64.431 63.100 0.198 0.000 0.813 439 P CB 0.081 31.806 31.700 0.041 0.000 0.778 440 R N -0.634 119.952 120.500 0.142 0.000 2.388 440 R HA 0.118 4.461 4.340 0.005 0.000 0.247 440 R C 0.739 177.104 176.300 0.109 0.000 0.931 440 R CA -0.106 56.049 56.100 0.093 0.000 1.082 440 R CB -0.843 29.323 30.300 -0.224 0.000 1.135 440 R HN 0.384 nan 8.270 nan 0.000 0.525 441 N N 0.213 118.989 118.700 0.127 0.000 2.235 441 N HA -0.124 4.619 4.740 0.005 0.000 0.231 441 N C -0.002 175.595 175.510 0.144 0.000 1.330 441 N CA -0.106 53.011 53.050 0.113 0.000 0.898 441 N CB 0.254 38.801 38.487 0.099 0.000 1.151 441 N HN -0.100 nan 8.380 nan 0.000 0.472 442 C N 1.435 120.824 119.300 0.148 0.000 2.648 442 C HA 0.128 4.591 4.460 0.005 0.000 0.406 442 C C 2.169 177.230 174.990 0.118 0.000 1.406 442 C CA -0.623 58.489 59.018 0.157 0.000 1.610 442 C CB -2.198 25.700 27.740 0.263 0.000 2.451 442 C HN 0.710 nan 8.230 nan 0.000 0.608 443 I N 4.521 125.182 120.570 0.151 0.000 2.676 443 I HA 0.073 4.246 4.170 0.005 0.000 0.259 443 I C 1.981 178.193 176.117 0.158 0.000 1.194 443 I CA 1.585 63.000 61.300 0.192 0.000 1.473 443 I CB 0.024 38.195 38.000 0.285 0.000 1.096 443 I HN 0.905 nan 8.210 nan 0.000 0.443 444 G N 0.059 108.860 108.800 0.002 0.000 3.284 444 G HA2 -0.034 3.928 3.960 0.005 0.000 0.236 444 G HA3 -0.034 3.928 3.960 0.005 0.000 0.236 444 G C 1.316 176.046 174.900 -0.283 0.000 1.158 444 G CA -0.208 44.743 45.100 -0.249 0.000 0.774 444 G HN 0.300 nan 8.290 nan 0.000 0.545 445 M N 0.440 119.889 119.600 -0.252 0.000 2.110 445 M HA -0.152 4.331 4.480 0.005 0.000 0.257 445 M C 2.662 178.633 176.300 -0.548 0.000 1.071 445 M CA 1.646 56.603 55.300 -0.572 0.000 1.096 445 M CB -0.108 32.048 32.600 -0.740 0.000 1.300 445 M HN 0.175 nan 8.290 nan 0.000 0.411 446 R N -0.852 119.422 120.500 -0.377 0.000 2.092 446 R HA -0.153 4.190 4.340 0.005 0.000 0.231 446 R C 2.170 178.307 176.300 -0.272 0.000 1.119 446 R CA 1.829 57.760 56.100 -0.281 0.000 0.970 446 R CB -0.693 29.529 30.300 -0.130 0.000 0.864 446 R HN 0.517 nan 8.270 nan 0.000 0.440 447 F N 1.482 121.105 119.950 -0.546 0.000 2.146 447 F HA -0.115 4.414 4.527 0.005 0.000 0.298 447 F C 2.282 177.874 175.800 -0.347 0.000 1.096 447 F CA 1.312 58.987 58.000 -0.541 0.000 1.275 447 F CB -0.230 38.070 39.000 -1.167 0.000 1.008 447 F HN -0.049 nan 8.300 nan 0.000 0.480 448 A N 1.053 123.637 122.820 -0.394 0.000 1.877 448 A HA -0.138 4.185 4.320 0.005 0.000 0.216 448 A C 2.288 179.684 177.584 -0.314 0.000 1.186 448 A CA 1.890 53.729 52.037 -0.329 0.000 0.620 448 A CB -1.250 17.727 19.000 -0.038 0.000 0.822 448 A HN 0.520 nan 8.150 nan 0.000 0.443 449 L N -1.348 119.709 121.223 -0.276 0.000 2.046 449 L HA -0.191 4.152 4.340 0.005 0.000 0.208 449 L C 2.847 179.568 176.870 -0.248 0.000 1.077 449 L CA 1.773 56.482 54.840 -0.218 0.000 0.747 449 L CB -0.386 41.531 42.059 -0.237 0.000 0.896 449 L HN 0.568 nan 8.230 nan 0.000 0.432 450 M N -0.172 119.248 119.600 -0.300 0.000 2.099 450 M HA -0.251 4.232 4.480 0.005 0.000 0.262 450 M C 2.096 178.238 176.300 -0.264 0.000 1.067 450 M CA 1.959 57.100 55.300 -0.265 0.000 1.124 450 M CB -0.330 32.137 32.600 -0.221 0.000 1.353 450 M HN 0.315 nan 8.290 nan 0.000 0.410 451 N N -0.190 118.253 118.700 -0.430 0.000 2.084 451 N HA -0.191 4.552 4.740 0.005 0.000 0.190 451 N C 1.772 177.181 175.510 -0.169 0.000 1.030 451 N CA 1.617 54.448 53.050 -0.365 0.000 0.849 451 N CB -0.029 38.004 38.487 -0.757 0.000 1.012 451 N HN 0.406 nan 8.380 nan 0.000 0.423 452 M N 0.628 120.098 119.600 -0.216 0.000 2.132 452 M HA -0.125 4.358 4.480 0.005 0.000 0.263 452 M C 2.021 178.212 176.300 -0.181 0.000 1.065 452 M CA 1.413 56.598 55.300 -0.192 0.000 1.122 452 M CB -0.160 32.327 32.600 -0.188 0.000 1.365 452 M HN 0.090 nan 8.290 nan 0.000 0.411 453 K N 0.089 120.393 120.400 -0.160 0.000 2.097 453 K HA -0.131 4.192 4.320 0.005 0.000 0.206 453 K C 1.873 178.414 176.600 -0.099 0.000 1.049 453 K CA 0.934 57.143 56.287 -0.130 0.000 0.933 453 K CB -0.130 32.291 32.500 -0.132 0.000 0.717 453 K HN 0.132 nan 8.250 nan 0.000 0.442 454 L N 0.902 122.077 121.223 -0.079 0.000 2.017 454 L HA -0.128 4.215 4.340 0.005 0.000 0.208 454 L C 2.348 179.196 176.870 -0.037 0.000 1.073 454 L CA 1.714 56.540 54.840 -0.023 0.000 0.745 454 L CB -1.207 40.873 42.059 0.036 0.000 0.894 454 L HN 0.129 nan 8.230 nan 0.000 0.432 455 A N -0.944 121.813 122.820 -0.104 0.000 1.858 455 A HA -0.187 4.136 4.320 0.005 0.000 0.216 455 A C 2.158 179.638 177.584 -0.173 0.000 1.190 455 A CA 1.492 53.366 52.037 -0.273 0.000 0.617 455 A CB -0.804 17.861 19.000 -0.558 0.000 0.827 455 A HN 0.303 nan 8.150 nan 0.000 0.443 456 L N -0.143 120.971 121.223 -0.182 0.000 2.043 456 L HA -0.185 4.158 4.340 0.005 0.000 0.212 456 L C 2.464 179.312 176.870 -0.038 0.000 1.075 456 L CA 1.564 56.331 54.840 -0.123 0.000 0.752 456 L CB -1.145 40.832 42.059 -0.137 0.000 0.891 456 L HN 0.426 nan 8.230 nan 0.000 0.432 457 I N -1.265 119.284 120.570 -0.035 0.000 2.099 457 I HA -0.327 3.846 4.170 0.005 0.000 0.239 457 I C 2.689 178.818 176.117 0.019 0.000 1.066 457 I CA 1.006 62.303 61.300 -0.004 0.000 1.324 457 I CB -0.318 37.676 38.000 -0.010 0.000 1.037 457 I HN 0.230 nan 8.210 nan 0.000 0.401 458 R N 0.415 120.928 120.500 0.022 0.000 2.103 458 R HA -0.139 4.204 4.340 0.005 0.000 0.242 458 R C 2.265 178.619 176.300 0.090 0.000 1.142 458 R CA 1.246 57.373 56.100 0.045 0.000 0.960 458 R CB -0.993 29.340 30.300 0.056 0.000 0.858 458 R HN 0.281 nan 8.270 nan 0.000 0.439 459 V N 1.360 121.365 119.914 0.151 0.000 2.307 459 V HA -0.197 3.926 4.120 0.005 0.000 0.245 459 V C 2.425 178.714 176.094 0.325 0.000 1.045 459 V CA 1.511 64.015 62.300 0.339 0.000 1.024 459 V CB -0.366 31.664 31.823 0.345 0.000 0.651 459 V HN 0.225 nan 8.190 nan 0.000 0.449 460 L N 0.342 121.672 121.223 0.179 0.000 2.291 460 L HA -0.124 4.219 4.340 0.005 0.000 0.214 460 L C 2.365 179.279 176.870 0.073 0.000 1.120 460 L CA 1.132 56.063 54.840 0.151 0.000 0.799 460 L CB -0.467 41.648 42.059 0.094 0.000 0.925 460 L HN 0.532 nan 8.230 nan 0.000 0.446 461 Q N -1.125 118.689 119.800 0.023 0.000 2.282 461 Q HA 0.011 4.354 4.340 0.005 0.000 0.205 461 Q C 0.643 176.573 176.000 -0.117 0.000 0.915 461 Q CA 0.326 56.112 55.803 -0.027 0.000 0.949 461 Q CB 0.157 28.884 28.738 -0.019 0.000 1.035 461 Q HN 0.451 nan 8.270 nan 0.000 0.484 462 N N -0.999 117.575 118.700 -0.210 0.000 2.160 462 N HA 0.197 4.940 4.740 0.005 0.000 0.242 462 N C -0.830 174.216 175.510 -0.772 0.000 1.204 462 N CA 0.306 52.999 53.050 -0.594 0.000 0.813 462 N CB 0.841 38.752 38.487 -0.961 0.000 1.384 462 N HN 0.070 nan 8.380 nan 0.000 0.476 463 F N 0.375 120.383 119.950 0.097 0.000 2.675 463 F HA 0.573 5.103 4.527 0.005 0.000 0.324 463 F C -0.055 175.841 175.800 0.159 0.000 1.106 463 F CA -0.775 57.276 58.000 0.084 0.000 0.970 463 F CB 1.565 40.591 39.000 0.043 0.000 1.385 463 F HN -0.415 nan 8.300 nan 0.000 0.489 464 S N 0.267 116.170 115.700 0.338 0.000 2.538 464 S HA 0.649 5.122 4.470 0.005 0.000 0.288 464 S C -1.453 173.290 174.600 0.239 0.000 1.108 464 S CA -0.607 57.772 58.200 0.298 0.000 0.971 464 S CB 0.947 64.241 63.200 0.157 0.000 1.041 464 S HN 0.390 nan 8.310 nan 0.000 0.483 465 F N 2.757 122.740 119.950 0.055 0.000 2.420 465 F HA 0.529 5.059 4.527 0.005 0.000 0.342 465 F C 0.685 176.479 175.800 -0.009 0.000 1.113 465 F CA -0.788 57.218 58.000 0.010 0.000 1.059 465 F CB 1.178 40.182 39.000 0.007 0.000 1.128 465 F HN 0.107 nan 8.300 nan 0.000 0.475 466 K N 4.163 124.608 120.400 0.075 0.000 2.375 466 K HA 0.460 4.783 4.320 0.005 0.000 0.249 466 K C -2.871 173.732 176.600 0.006 0.000 0.942 466 K CA -2.088 54.216 56.287 0.028 0.000 0.806 466 K CB 2.121 34.618 32.500 -0.006 0.000 1.227 466 K HN 0.220 nan 8.250 nan 0.000 0.430 467 P HA 0.196 nan 4.420 nan 0.000 0.274 467 P C -0.071 177.218 177.300 -0.018 0.000 1.231 467 P CA -0.362 62.727 63.100 -0.019 0.000 0.790 467 P CB 0.745 32.416 31.700 -0.048 0.000 0.951 468 C N 1.340 120.633 119.300 -0.011 0.000 3.277 468 C HA 0.513 4.975 4.460 0.005 0.000 0.367 468 C C 1.862 176.847 174.990 -0.008 0.000 1.949 468 C CA -0.685 58.324 59.018 -0.017 0.000 1.428 468 C CB 0.448 28.172 27.740 -0.027 0.000 2.409 468 C HN 0.331 nan 8.230 nan 0.000 0.460 469 K N 0.505 120.898 120.400 -0.011 0.000 2.097 469 K HA -0.068 4.255 4.320 0.005 0.000 0.206 469 K C 1.539 178.137 176.600 -0.002 0.000 1.049 469 K CA 1.772 58.056 56.287 -0.006 0.000 0.933 469 K CB -0.439 32.055 32.500 -0.009 0.000 0.717 469 K HN 0.721 nan 8.250 nan 0.000 0.442 470 E N 0.002 120.199 120.200 -0.005 0.000 2.502 470 E HA -0.003 4.349 4.350 0.005 0.000 0.194 470 E C -0.181 176.423 176.600 0.007 0.000 1.062 470 E CA 0.217 56.614 56.400 -0.004 0.000 0.867 470 E CB 0.078 29.770 29.700 -0.013 0.000 0.888 470 E HN 0.043 nan 8.360 nan 0.000 0.510 471 T N 1.818 116.383 114.554 0.019 0.000 2.752 471 T HA 0.033 4.386 4.350 0.005 0.000 0.295 471 T C -0.020 174.720 174.700 0.066 0.000 0.923 471 T CA -0.274 61.857 62.100 0.050 0.000 1.112 471 T CB 0.639 69.540 68.868 0.055 0.000 0.884 471 T HN 0.092 nan 8.240 nan 0.000 0.525 472 Q N 4.349 124.191 119.800 0.070 0.000 2.296 472 Q HA 0.372 4.715 4.340 0.005 0.000 0.263 472 Q C -1.036 175.043 176.000 0.131 0.000 1.026 472 Q CA -0.030 55.810 55.803 0.062 0.000 0.912 472 Q CB 0.177 28.921 28.738 0.011 0.000 1.198 472 Q HN 0.651 nan 8.270 nan 0.000 0.407 473 I N 5.958 126.598 120.570 0.117 0.000 2.512 473 I HA 0.361 4.534 4.170 0.005 0.000 0.287 473 I C -1.981 174.196 176.117 0.099 0.000 1.069 473 I CA -2.200 59.194 61.300 0.156 0.000 1.056 473 I CB 1.800 39.874 38.000 0.124 0.000 1.229 473 I HN 0.640 nan 8.210 nan 0.000 0.429 474 P HA 0.261 nan 4.420 nan 0.000 0.272 474 P C -0.776 176.595 177.300 0.119 0.000 1.240 474 P CA -0.590 62.605 63.100 0.158 0.000 0.791 474 P CB 0.731 32.506 31.700 0.124 0.000 0.978 475 L N 1.426 122.705 121.223 0.092 0.000 2.319 475 L HA 0.263 4.606 4.340 0.005 0.000 0.280 475 L C -0.212 176.649 176.870 -0.014 0.000 1.099 475 L CA -0.274 54.487 54.840 -0.132 0.000 0.828 475 L CB 0.211 41.867 42.059 -0.672 0.000 1.150 475 L HN 0.300 nan 8.230 nan 0.000 0.442 476 K N 6.041 126.424 120.400 -0.029 0.000 2.221 476 K HA 0.504 4.827 4.320 0.005 0.000 0.258 476 K C -1.039 175.558 176.600 -0.006 0.000 0.944 476 K CA -0.664 55.629 56.287 0.010 0.000 0.823 476 K CB 1.991 34.492 32.500 0.003 0.000 1.113 476 K HN 0.553 nan 8.250 nan 0.000 0.431 477 L N 1.688 122.925 121.223 0.023 0.000 2.375 477 L HA 0.236 4.579 4.340 0.005 0.000 0.271 477 L C 0.895 177.743 176.870 -0.037 0.000 1.107 477 L CA -0.505 54.339 54.840 0.007 0.000 0.806 477 L CB 1.275 43.343 42.059 0.016 0.000 1.146 477 L HN 0.714 nan 8.230 nan 0.000 0.447 478 S N 2.126 117.806 115.700 -0.033 0.000 2.614 478 S HA 0.286 4.759 4.470 0.005 0.000 0.265 478 S C 0.708 175.271 174.600 -0.062 0.000 1.303 478 S CA -0.626 57.556 58.200 -0.030 0.000 1.000 478 S CB 0.714 63.910 63.200 -0.007 0.000 0.935 478 S HN 0.571 nan 8.310 nan 0.000 0.551 479 L N 1.676 122.880 121.223 -0.032 0.000 2.591 479 L HA 0.268 4.611 4.340 0.005 0.000 0.228 479 L C 1.715 178.615 176.870 0.049 0.000 1.133 479 L CA -0.142 54.670 54.840 -0.046 0.000 0.880 479 L CB -1.400 40.664 42.059 0.009 0.000 1.033 479 L HN 0.879 nan 8.230 nan 0.000 0.450 480 G N -0.160 108.675 108.800 0.059 0.000 2.750 480 G HA2 0.171 4.134 3.960 0.005 0.000 0.250 480 G HA3 0.171 4.134 3.960 0.005 0.000 0.250 480 G C 1.089 176.072 174.900 0.139 0.000 1.230 480 G CA 0.163 45.332 45.100 0.115 0.000 0.883 480 G HN 0.260 nan 8.290 nan 0.000 0.573 481 G N -1.232 107.636 108.800 0.115 0.000 2.448 481 G HA2 0.162 4.125 3.960 0.005 0.000 0.218 481 G HA3 0.162 4.125 3.960 0.005 0.000 0.218 481 G C 0.528 175.423 174.900 -0.009 0.000 1.135 481 G CA 0.335 45.424 45.100 -0.019 0.000 0.784 481 G HN 0.317 nan 8.290 nan 0.000 0.543 482 L N -0.335 120.895 121.223 0.013 0.000 2.352 482 L HA 0.507 4.850 4.340 0.005 0.000 0.269 482 L C -0.166 176.728 176.870 0.041 0.000 1.034 482 L CA -0.966 53.898 54.840 0.040 0.000 0.806 482 L CB 1.942 44.061 42.059 0.100 0.000 1.244 482 L HN 0.010 nan 8.230 nan 0.000 0.447 483 L N 3.130 124.379 121.223 0.044 0.000 2.485 483 L HA 0.280 4.622 4.340 0.005 0.000 0.279 483 L C -0.712 176.236 176.870 0.129 0.000 1.124 483 L CA 0.924 55.793 54.840 0.049 0.000 0.888 483 L CB -0.611 41.457 42.059 0.015 0.000 1.217 483 L HN 0.588 nan 8.230 nan 0.000 0.464 484 Q N 5.448 125.317 119.800 0.116 0.000 2.352 484 Q HA 0.423 4.766 4.340 0.005 0.000 0.270 484 Q C -2.607 173.418 176.000 0.041 0.000 1.006 484 Q CA -1.741 54.114 55.803 0.086 0.000 0.880 484 Q CB 2.236 30.987 28.738 0.021 0.000 1.392 484 Q HN 0.381 nan 8.270 nan 0.000 0.401 485 P HA -0.048 nan 4.420 nan 0.000 0.272 485 P C 0.036 177.286 177.300 -0.083 0.000 1.230 485 P CA 0.047 63.085 63.100 -0.105 0.000 0.788 485 P CB 0.681 32.207 31.700 -0.290 0.000 0.949 486 E N 1.421 121.583 120.200 -0.064 0.000 2.047 486 E HA -0.085 4.268 4.350 0.005 0.000 0.191 486 E C 0.000 176.572 176.600 -0.047 0.000 0.987 486 E CA 1.000 57.376 56.400 -0.041 0.000 0.799 486 E CB -0.186 29.499 29.700 -0.025 0.000 0.752 486 E HN 0.278 nan 8.360 nan 0.000 0.449 487 K N 1.729 122.091 120.400 -0.064 0.000 2.164 487 K HA 0.401 4.724 4.320 0.005 0.000 0.258 487 K C -2.500 174.045 176.600 -0.093 0.000 0.951 487 K CA -2.669 53.582 56.287 -0.059 0.000 0.844 487 K CB 1.232 33.706 32.500 -0.043 0.000 1.099 487 K HN -0.107 nan 8.250 nan 0.000 0.435 488 P HA -0.027 nan 4.420 nan 0.000 0.265 488 P C -0.424 176.807 177.300 -0.115 0.000 1.187 488 P CA -0.226 62.811 63.100 -0.106 0.000 0.766 488 P CB 0.377 32.035 31.700 -0.070 0.000 0.820 489 V N 4.290 124.108 119.914 -0.160 0.000 2.446 489 V HA 0.060 4.183 4.120 0.005 0.000 0.276 489 V C 0.438 176.502 176.094 -0.050 0.000 1.030 489 V CA 0.211 62.438 62.300 -0.122 0.000 1.033 489 V CB 0.641 32.352 31.823 -0.188 0.000 0.993 489 V HN 0.221 nan 8.190 nan 0.000 0.477 490 V N 7.392 127.299 119.914 -0.011 0.000 2.495 490 V HA 0.613 4.736 4.120 0.005 0.000 0.298 490 V C -0.096 176.011 176.094 0.021 0.000 1.031 490 V CA -0.460 61.834 62.300 -0.008 0.000 0.871 490 V CB 1.728 33.539 31.823 -0.020 0.000 0.988 490 V HN 0.651 nan 8.190 nan 0.000 0.432 491 L N 3.229 124.460 121.223 0.014 0.000 2.409 491 L HA 0.627 4.970 4.340 0.005 0.000 0.255 491 L C -0.678 176.152 176.870 -0.067 0.000 1.027 491 L CA -0.962 53.895 54.840 0.028 0.000 0.834 491 L CB 2.924 45.085 42.059 0.170 0.000 1.426 491 L HN 0.458 nan 8.230 nan 0.000 0.411 492 K N 0.562 120.902 120.400 -0.100 0.000 2.185 492 K HA 0.593 4.915 4.320 0.005 0.000 0.269 492 K C -1.234 175.152 176.600 -0.356 0.000 0.987 492 K CA -0.509 55.666 56.287 -0.188 0.000 0.865 492 K CB 2.017 34.446 32.500 -0.119 0.000 1.090 492 K HN 0.217 nan 8.250 nan 0.000 0.450 493 V N 3.588 123.204 119.914 -0.497 0.000 2.394 493 V HA 0.244 4.367 4.120 0.005 0.000 0.282 493 V C -0.329 175.541 176.094 -0.373 0.000 1.031 493 V CA -0.578 61.279 62.300 -0.738 0.000 0.881 493 V CB 1.340 32.558 31.823 -1.007 0.000 0.982 493 V HN 0.753 nan 8.190 nan 0.000 0.451 494 E N 2.137 122.208 120.200 -0.216 0.000 2.187 494 E HA 0.370 4.723 4.350 0.005 0.000 0.268 494 E C -0.619 176.064 176.600 0.140 0.000 0.896 494 E CA -0.385 55.994 56.400 -0.035 0.000 0.766 494 E CB 1.991 31.678 29.700 -0.022 0.000 1.142 494 E HN 0.633 nan 8.360 nan 0.000 0.408 495 S N 3.339 119.145 115.700 0.176 0.000 2.510 495 S HA 0.137 4.610 4.470 0.005 0.000 0.279 495 S C 0.419 175.058 174.600 0.066 0.000 1.284 495 S CA -0.489 57.837 58.200 0.210 0.000 1.059 495 S CB 0.313 63.607 63.200 0.157 0.000 0.901 495 S HN 0.374 nan 8.310 nan 0.000 0.491 496 R N 0.000 120.501 120.500 0.002 0.000 2.786 496 R HA 0.000 4.343 4.340 0.005 0.000 0.208 496 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 496 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 496 R HN 0.000 nan 8.270 nan 0.000 0.535